Coumetarol

CAT: 0926-FC161379-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FC161379-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

4366-18-1

MDL Number

MFCD00865269

Smiles

COCC (C1=C (C2=CC=CC=C2OC1=O) O) C3=C (C4=CC=CC=C4OC3=O) O

Molecular Formula

C21H16O7

Molecular Weight

380.35 g/mol

Controlled

Chemical Information

Coumetarol

Coumetarol is a hydroxycoumarin.

CAS Number	4366-18-1
PubChem CID	54716150
IUPAC Name	4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-methoxyethyl]chromen-2-one
Molecular Formula	C21H16O7
Molecular Weight	380.3
XLogP	2.2
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	664

SMILES

COCC(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3

InChIKey

BUCJFFQZPGTGPX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4366-18-1

CID: 54716150

Formula: C21H16O7

MW: 380.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.3
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	380.08960285
Monoisotopic Mass	380.08960285
Topological Polar Surface Area	102 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	664
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FC20578-01	Coumestrol
XC161681-01	Coumestrol-9-methyl ether

Catalog	Name
HY-U00017-01	Coumetarol
445084-01	Coumetarol discontinued