CYP1B1-IN-7

CAT: 0127-BUP01609-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01609-01Size:5 mg

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CAS Number

52601-58-8

Purity

=98%

Smiles

O=C(C=CC1=CC=C(Cl)C=C1)C=2C=CC=3C=CC=CC3C2

Chemical Information

3-(4-Chlorophenyl)-1-(2-naphthyl)prop-2-en-1-one

CAS Number	52601-58-8
PubChem CID	5356346
IUPAC Name	(E)-3-(4-chlorophenyl)-1-naphthalen-2-ylprop-2-en-1-one
Molecular Formula	C19H13ClO
Molecular Weight	292.8
XLogP	5.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	381

SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)/C=C/C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H13ClO/c20-18-10-5-14(6-11-18)7-12-19(21)17-9-8-15-3-1-2-4-16(15)13-17/h1-13H/b12-7+

InChIKey

UYSQTRSUAALZHQ-KPKJPENVSA-N

Chemical Structure

2D Structure

CAS: 52601-58-8

CID: 5356346

Formula: C19H13ClO

MW: 292.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.8
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	292.0654927
Monoisotopic Mass	292.0654927
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	381
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

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