(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C17H15ClO2 — CID 39387847

IUPAC(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H15ClO2/c1-12-7-10-17(20-2)14(11-12)16(19)9-8-13-5-3-4-6-15(13)18/h3-11H,1-2H3/b9-8+
InChIKeySSFYSMGNRAWODN-CMDGGOBGSA-N
MW286.76 g/mol
LogP4.55
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 39387847) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID39387847
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H15ClO2/c1-12-7-10-17(20-2)14(11-12)16(19)9-8-13-5-3-4-6-15(13)18/h3-11H,1-2H3/b9-8+
InChIKeySSFYSMGNRAWODN-CMDGGOBGSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.55
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

(E)-3-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 966348
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
CID 16724714
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 39387847) is (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is SSFYSMGNRAWODN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-12-7-10-17(20-2)14(11-12)16(19)9-8-13-5-3-4-6-15(13)18/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 286.76 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 39387847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).