1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one

C28H31FO — CID 142331671

IUPAC1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)C(C)(C)C)cc3F)cc2)cc1
InChIInChI=1S/C28H31FO/c1-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25-18-17-24(19-26(25)29)27(30)28(2,3)4/h9-19H,5-8H2,1-4H3
InChIKeyIQYSQGGFOPBUCA-UHFFFAOYSA-N
MW402.55 g/mol
LogP8.12
Rot. Bonds7

About 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one

1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 142331671) has the molecular formula C28H31FO and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID142331671
Molecular FormulaC28H31FO
Molecular Weight402.55 g/mol
Exact Mass402.24
IUPAC Name1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)C(C)(C)C)cc3F)cc2)cc1
InChIInChI=1S/C28H31FO/c1-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25-18-17-24(19-26(25)29)27(30)28(2,3)4/h9-19H,5-8H2,1-4H3
InChIKeyIQYSQGGFOPBUCA-UHFFFAOYSA-N
XLogP8.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
propyl 4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
CID 142331753
1-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331585
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one (CID 142331671) is 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)C(C)(C)C)cc3F)cc2)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is IQYSQGGFOPBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO/c1-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25-18-17-24(19-26(25)29)27(30)28(2,3)4/h9-19H,5-8H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one?
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 402.55 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142331671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).