(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one

C16H13ClO2 — CID 82638845

IUPAC(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c1-19-13-8-9-14(15(17)11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyCTQWSKZNOVWWTB-JXMROGBWSA-N
MW272.73 g/mol
LogP4.24
Rot. Bonds4

About (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one

(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 82638845) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID82638845
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H13ClO2/c1-19-13-8-9-14(15(17)11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+
InChIKeyCTQWSKZNOVWWTB-JXMROGBWSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-1-(4-methoxy-2-nitrosophenyl)-3-phenylprop-2-en-1-one
CID 166697692
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 175184467
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one (CID 82638845) is (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2)c(Cl)c1.
What is the InChIKey of (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is CTQWSKZNOVWWTB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-19-13-8-9-14(15(17)11-13)16(18)10-7-12-5-3-2-4-6-12/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one?
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 272.73 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 82638845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).