1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one

C27H26F2O — CID 10046817

IUPAC1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one
SMILESC=CC(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H26F2O/c1-2-21(13-14-22-9-5-3-6-10-22)20-26(30)27(28,29)25-17-15-24(16-18-25)19-23-11-7-4-8-12-23/h2-12,15-18,21H,1,13-14,19-20H2
InChIKeyGXVIGVLZKIVXMN-UHFFFAOYSA-N
MW404.50 g/mol
LogP6.76
Rot. Bonds10

About 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one

1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one (PubChem CID 10046817) has the molecular formula C27H26F2O and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one.

Molecular Properties

Compound Name1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one
PubChem CID10046817
Molecular FormulaC27H26F2O
Molecular Weight404.50 g/mol
Exact Mass404.20
IUPAC Name1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one
SMILESC=CC(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C27H26F2O/c1-2-21(13-14-22-9-5-3-6-10-22)20-26(30)27(28,29)25-17-15-24(16-18-25)19-23-11-7-4-8-12-23/h2-12,15-18,21H,1,13-14,19-20H2
InChIKeyGXVIGVLZKIVXMN-UHFFFAOYSA-N
XLogP6.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-phenylethyl)-N,N-di(propan-2-yl)pent-4-enamide
CID 162405396
(3R)-3-ethenyl-1,6-diphenylhexan-1-one
CID 134956601
(3R)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308052
(3S)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308053
(3R)-3-benzylpent-4-enoic acid
CID 124641906
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
3-methyl-5-phenyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 175774255
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
S-(5-phenylpent-1-en-3-yl) ethanethioate
CID 15536305
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
CID 10015355

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one?
The IUPAC name of 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one (CID 10046817) is 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one.
What is the SMILES notation for 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one?
The canonical SMILES for 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one is C=CC(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one?
The InChIKey is GXVIGVLZKIVXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O/c1-2-21(13-14-22-9-5-3-6-10-22)20-26(30)27(28,29)25-17-15-24(16-18-25)19-23-11-7-4-8-12-23/h2-12,15-18,21H,1,13-14,19-20H2.
What are the key properties of 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one?
1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one has a molecular weight of 404.50 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-1,1-difluoro-4-(2-phenylethyl)hex-5-en-2-one is sourced from PubChem (CID 10046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).