2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione

C30H26O2 — CID 91405065

IUPAC2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
SMILESO=C(C1=CCCCC1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H26O2/c31-29(25-17-9-3-10-18-25)27(21-23-13-5-1-6-14-23)28(22-24-15-7-2-8-16-24)30(32)26-19-11-4-12-20-26/h1-3,5-10,13-19,21-22H,4,11-12,20H2
InChIKeyHOFLSVMIESTWMD-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.11
Rot. Bonds7

About 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione

2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione (PubChem CID 91405065) has the molecular formula C30H26O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
PubChem CID91405065
Molecular FormulaC30H26O2
Molecular Weight418.54 g/mol
Exact Mass418.19
IUPAC Name2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
SMILESO=C(C1=CCCCC1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H26O2/c31-29(25-17-9-3-10-18-25)27(21-23-13-5-1-6-14-23)28(22-24-15-7-2-8-16-24)30(32)26-19-11-4-12-20-26/h1-3,5-10,13-19,21-22H,4,11-12,20H2
InChIKeyHOFLSVMIESTWMD-UHFFFAOYSA-N
XLogP7.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
1-[(E)-1-nitro-2-phenylethenyl]cycloheptene
CID 10060336
[(Z)-1-(cyclohexen-1-yl)-2-phenylethenyl]sulfanylbenzene
CID 101392256
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
1-[(Z)-1-(cyclopenten-1-yl)-2-phenylethenyl]-4-methoxybenzene
CID 162401411
2-(cyclohexene-1-carbonyloxy)ethyl benzoate
CID 90721732
2-(cyclohexen-1-ylmethylidene)-1-phenylicosane-1,3-dione
CID 57270631
1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
1,2-diphenylethane-1,2-dione;iron
CID 70488368
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
3-(cyclohexen-1-yl)buta-1,2-dienylbenzene
CID 11390193

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione (CID 91405065) is 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione is O=C(C1=CCCCC1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione?
The InChIKey is HOFLSVMIESTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O2/c31-29(25-17-9-3-10-18-25)27(21-23-13-5-1-6-14-23)28(22-24-15-7-2-8-16-24)30(32)26-19-11-4-12-20-26/h1-3,5-10,13-19,21-22H,4,11-12,20H2.
What are the key properties of 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione?
2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione has a molecular weight of 418.54 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 91405065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).