(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one

C22H18O2 — CID 12632556

IUPAC(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18O2/c1-24-21-9-5-6-17(16-21)10-15-22(23)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-16H,1H3/b15-10+
InChIKeyLUJBCJPEFFVHRM-XNTDXEJSSA-N
MW314.38 g/mol
LogP5.26
Rot. Bonds5

About (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 12632556) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID12632556
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H18O2/c1-24-21-9-5-6-17(16-21)10-15-22(23)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-16H,1H3/b15-10+
InChIKeyLUJBCJPEFFVHRM-XNTDXEJSSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.26
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

(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
5-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxylate
CID 9034573
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-3-azulen-2-yl-1-azulen-6-ylprop-2-en-1-one
CID 101376278
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one (CID 12632556) is (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is LUJBCJPEFFVHRM-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18O2/c1-24-21-9-5-6-17(16-21)10-15-22(23)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-16H,1H3/b15-10+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 314.38 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 12632556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).