2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone

C21H22O2 — CID 23642763

IUPAC2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
SMILESCOc1cccc(/C=C2\CCCC2CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H22O2/c1-23-20-12-5-7-16(14-20)13-18-10-6-11-19(18)15-21(22)17-8-3-2-4-9-17/h2-5,7-9,12-14,19H,6,10-11,15H2,1H3/b18-13+
InChIKeyWYIVPYMJTPFLQC-QGOAFFKASA-N
MW306.41 g/mol
LogP5.15
Rot. Bonds5

About 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone

2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone (PubChem CID 23642763) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
PubChem CID23642763
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
SMILESCOc1cccc(/C=C2\CCCC2CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H22O2/c1-23-20-12-5-7-16(14-20)13-18-10-6-11-19(18)15-21(22)17-8-3-2-4-9-17/h2-5,7-9,12-14,19H,6,10-11,15H2,1H3/b18-13+
InChIKeyWYIVPYMJTPFLQC-QGOAFFKASA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2Z)-2-[(3-nitrophenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 24938484
2-[(1R)-2-(3-methoxybenzoyl)cyclohex-2-en-1-yl]-1-(3-methoxyphenyl)ethanone
CID 71486460
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 11947645
1-benzyl-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69340257
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416
N-[(E)-2-(3-methoxyphenyl)ethenyl]benzamide
CID 146295261
(2Z)-2-[(3-methoxyphenyl)methylidene]-4-phenoxycyclohexan-1-one
CID 68642752
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
(2Z)-4-(hydroxymethyl)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642810

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone?
The IUPAC name of 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone (CID 23642763) is 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone.
What is the SMILES notation for 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone?
The canonical SMILES for 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone is COc1cccc(/C=C2\CCCC2CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone?
The InChIKey is WYIVPYMJTPFLQC-QGOAFFKASA-N. The full InChI is InChI=1S/C21H22O2/c1-23-20-12-5-7-16(14-20)13-18-10-6-11-19(18)15-21(22)17-8-3-2-4-9-17/h2-5,7-9,12-14,19H,6,10-11,15H2,1H3/b18-13+.
What are the key properties of 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone?
2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone has a molecular weight of 306.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone is sourced from PubChem (CID 23642763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).