[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone

C26H18F2O2 — CID 162720571

IUPAC[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1(C(=O)c2ccc(F)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C26H18F2O2/c27-22-10-6-20(7-11-22)24(29)26(25(30)21-8-12-23(28)13-9-21)16-14-19(15-17-26)18-4-2-1-3-5-18/h1-16H,17H2
InChIKeyMJXMIEJIGZZJTL-UHFFFAOYSA-N
MW400.42 g/mol
LogP6.06
Rot. Bonds5

About [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone

[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone (PubChem CID 162720571) has the molecular formula C26H18F2O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
PubChem CID162720571
Molecular FormulaC26H18F2O2
Molecular Weight400.42 g/mol
Exact Mass400.13
IUPAC Name[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1(C(=O)c2ccc(F)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C26H18F2O2/c27-22-10-6-20(7-11-22)24(29)26(25(30)21-8-12-23(28)13-9-21)16-14-19(15-17-26)18-4-2-1-3-5-18/h1-16H,17H2
InChIKeyMJXMIEJIGZZJTL-UHFFFAOYSA-N
XLogP6.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
CID 172735714
CID 172735714
1-N',1-N'-dicyclopentyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxamide
CID 154003209
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
(4-fluorophenyl)-phenylmethanone
CID 161464622
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
CID 141457980

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone (CID 162720571) is [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1(C(=O)c2ccc(F)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is MJXMIEJIGZZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2O2/c27-22-10-6-20(7-11-22)24(29)26(25(30)21-8-12-23(28)13-9-21)16-14-19(15-17-26)18-4-2-1-3-5-18/h1-16H,17H2.
What are the key properties of [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone?
[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 400.42 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 162720571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).