(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one

C25H24O — CID 92533937

IUPAC(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
SMILESO=C1/C(=C/C=C\c2ccccc2)CCCC/C1=C\C=C/c1ccccc1
InChIInChI=1S/C25H24O/c26-25-23(19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(25)20-10-16-22-13-5-2-6-14-22/h1-6,9-16,19-20H,7-8,17-18H2/b15-9-,16-10-,23-19+,24-20+
InChIKeyONORUXCYOUKTBD-XOUSOTBQSA-N
MW340.47 g/mol
LogP6.41
Rot. Bonds4

About (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one

(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one (PubChem CID 92533937) has the molecular formula C25H24O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
PubChem CID92533937
Molecular FormulaC25H24O
Molecular Weight340.47 g/mol
Exact Mass340.18
IUPAC Name(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
SMILESO=C1/C(=C/C=C\c2ccccc2)CCCC/C1=C\C=C/c1ccccc1
InChIInChI=1S/C25H24O/c26-25-23(19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(25)20-10-16-22-13-5-2-6-14-22/h1-6,9-16,19-20H,7-8,17-18H2/b15-9-,16-10-,23-19+,24-20+
InChIKeyONORUXCYOUKTBD-XOUSOTBQSA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
(2E,6E)-2,6-bis[(E)-3-(4-aminophenyl)prop-2-enylidene]cyclohexan-1-one
CID 144552315
(NZ)-N-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]cyclohexylidene]hydroxylamine
CID 6376016
2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
CID 78146457
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
[(E)-3-cyclohexylideneprop-1-enyl]benzene
CID 10878135
2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one
CID 4711480
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 2760402
ethyl 3,5-dicinnamylidene-4-oxopiperidine-1-carboxylate
CID 1283579
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one?
The IUPAC name of (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one (CID 92533937) is (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one.
What is the SMILES notation for (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one?
The canonical SMILES for (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one is O=C1/C(=C/C=C\c2ccccc2)CCCC/C1=C\C=C/c1ccccc1.
What is the InChIKey of (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one?
The InChIKey is ONORUXCYOUKTBD-XOUSOTBQSA-N. The full InChI is InChI=1S/C25H24O/c26-25-23(19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(25)20-10-16-22-13-5-2-6-14-22/h1-6,9-16,19-20H,7-8,17-18H2/b15-9-,16-10-,23-19+,24-20+.
What are the key properties of (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one?
(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one has a molecular weight of 340.47 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one is sourced from PubChem (CID 92533937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).