(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C22H22O4 — CID 11947645

IUPAC(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OC2CCCCC2=O)c2ccccc2)c1
InChIInChI=1S/C22H22O4/c1-25-18-11-7-8-16(14-18)15-19(17-9-3-2-4-10-17)22(24)26-21-13-6-5-12-20(21)23/h2-4,7-11,14-15,21H,5-6,12-13H2,1H3/b19-15+
InChIKeyHKQNUHJNAJALAZ-XDJHFCHBSA-N
MW350.41 g/mol
LogP4.29
Rot. Bonds5

About (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 11947645) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID11947645
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OC2CCCCC2=O)c2ccccc2)c1
InChIInChI=1S/C22H22O4/c1-25-18-11-7-8-16(14-18)15-19(17-9-3-2-4-10-17)22(24)26-21-13-6-5-12-20(21)23/h2-4,7-11,14-15,21H,5-6,12-13H2,1H3/b19-15+
InChIKeyHKQNUHJNAJALAZ-XDJHFCHBSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 8004505
(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
CID 75416810
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
(2-chlorophenyl)methyl (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2435461
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 92945293
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 23642763

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 11947645) is (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(/C=C(/C(=O)OC2CCCCC2=O)c2ccccc2)c1.
What is the InChIKey of (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is HKQNUHJNAJALAZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H22O4/c1-25-18-11-7-8-16(14-18)15-19(17-9-3-2-4-10-17)22(24)26-21-13-6-5-12-20(21)23/h2-4,7-11,14-15,21H,5-6,12-13H2,1H3/b19-15+.
What are the key properties of (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 11947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).