(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one

C31H22O3 — CID 101166440

IUPAC(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(C(=O)c2ccccc2)cc1)/C=C/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H22O3/c32-29(21-15-23-11-17-27(18-12-23)30(33)25-7-3-1-4-8-25)22-16-24-13-19-28(20-14-24)31(34)26-9-5-2-6-10-26/h1-22H/b21-15+,22-16+
InChIKeyDQFQVIDODWHNPH-YHARCJFQSA-N
MW442.51 g/mol
LogP6.44
Rot. Bonds8

About (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one (PubChem CID 101166440) has the molecular formula C31H22O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one
PubChem CID101166440
Molecular FormulaC31H22O3
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Name(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(C(=O)c2ccccc2)cc1)/C=C/c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H22O3/c32-29(21-15-23-11-17-27(18-12-23)30(33)25-7-3-1-4-8-25)22-16-24-13-19-28(20-14-24)31(34)26-9-5-2-6-10-26/h1-22H/b21-15+,22-16+
InChIKeyDQFQVIDODWHNPH-YHARCJFQSA-N
XLogP6.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one (CID 101166440) is (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one is O=C(/C=C/c1ccc(C(=O)c2ccccc2)cc1)/C=C/c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one?
The InChIKey is DQFQVIDODWHNPH-YHARCJFQSA-N. The full InChI is InChI=1S/C31H22O3/c32-29(21-15-23-11-17-27(18-12-23)30(33)25-7-3-1-4-8-25)22-16-24-13-19-28(20-14-24)31(34)26-9-5-2-6-10-26/h1-22H/b21-15+,22-16+.
What are the key properties of (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one has a molecular weight of 442.51 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(4-benzoylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 101166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).