ICCB280

CAT: 0127-BUP12172-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12172-04Size:50 mg

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

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CAS Number

2041072-41-5

Purity

=98%

Smiles

COc1ccccc1-n1c(\C=C\c2ccc(O)c(O)c2)nc2ccccc2c1=O

Chemical Information

(E)-2-(3,4-Dihydroxystyryl)-3-(2-methoxyphenyl)quinazolin-4(3H)-one

CAS Number	2041072-41-5
PubChem CID	135500267
IUPAC Name	2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
Molecular Formula	C23H18N2O4
Molecular Weight	386.4
XLogP	3.8
Topological Polar Surface Area	82.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	649

SMILES

COC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C23H18N2O4/c1-29-21-9-5-4-8-18(21)25-22(13-11-15-10-12-19(26)20(27)14-15)24-17-7-3-2-6-16(17)23(25)28/h2-14,26-27H,1H3/b13-11+

InChIKey

OTKDKQJFWIGZLU-ACCUITESSA-N

Chemical Structure

2D Structure

CAS: 2041072-41-5

CID: 135500267

Formula: C23H18N2O4

MW: 386.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	386.12665706
Monoisotopic Mass	386.12665706
Topological Polar Surface Area	82.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes