2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one

C27H28O3 — CID 4711480

IUPAC2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one
SMILESCOc1ccccc1C=CC=C1CCCCC(=CC=Cc2ccccc2OC)C1=O
InChIInChI=1S/C27H28O3/c1-29-25-19-7-5-11-21(25)15-9-17-23-13-3-4-14-24(27(23)28)18-10-16-22-12-6-8-20-26(22)30-2/h5-12,15-20H,3-4,13-14H2,1-2H3
InChIKeyFPIHFLLLIMEWAL-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.43
Rot. Bonds6

About 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one

2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one (PubChem CID 4711480) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one
PubChem CID4711480
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one
SMILESCOc1ccccc1C=CC=C1CCCCC(=CC=Cc2ccccc2OC)C1=O
InChIInChI=1S/C27H28O3/c1-29-25-19-7-5-11-21(25)15-9-17-23-13-3-4-14-24(27(23)28)18-10-16-22-12-6-8-20-26(22)30-2/h5-12,15-20H,3-4,13-14H2,1-2H3
InChIKeyFPIHFLLLIMEWAL-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
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CID 20842383
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
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1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
CID 177481549
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
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CID 134862998
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one?
The IUPAC name of 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one (CID 4711480) is 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one.
What is the SMILES notation for 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one?
The canonical SMILES for 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one is COc1ccccc1C=CC=C1CCCCC(=CC=Cc2ccccc2OC)C1=O.
What is the InChIKey of 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one?
The InChIKey is FPIHFLLLIMEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-29-25-19-7-5-11-21(25)15-9-17-23-13-3-4-14-24(27(23)28)18-10-16-22-12-6-8-20-26(22)30-2/h5-12,15-20H,3-4,13-14H2,1-2H3.
What are the key properties of 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one?
2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one has a molecular weight of 400.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one is sourced from PubChem (CID 4711480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).