1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one

C28H31FO — CID 142331681

IUPAC1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)CCCC)cc3)cc2)cc1F
InChIInChI=1S/C28H31FO/c1-3-5-7-8-24-16-19-26(20-27(24)29)23-12-10-21(11-13-23)22-14-17-25(18-15-22)28(30)9-6-4-2/h10-20H,3-9H2,1-2H3
InChIKeyQGEFQPBEHISILH-UHFFFAOYSA-N
MW402.55 g/mol
LogP8.27
Rot. Bonds10

About 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one

1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one (PubChem CID 142331681) has the molecular formula C28H31FO and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one
PubChem CID142331681
Molecular FormulaC28H31FO
Molecular Weight402.55 g/mol
Exact Mass402.24
IUPAC Name1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)CCCC)cc3)cc2)cc1F
InChIInChI=1S/C28H31FO/c1-3-5-7-8-24-16-19-26(20-27(24)29)23-12-10-21(11-13-23)22-14-17-25(18-15-22)28(30)9-6-4-2/h10-20H,3-9H2,1-2H3
InChIKeyQGEFQPBEHISILH-UHFFFAOYSA-N
XLogP8.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 58.27
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

1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one?
The IUPAC name of 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one (CID 142331681) is 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)CCCC)cc3)cc2)cc1F.
What is the InChIKey of 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one?
The InChIKey is QGEFQPBEHISILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO/c1-3-5-7-8-24-16-19-26(20-27(24)29)23-12-10-21(11-13-23)22-14-17-25(18-15-22)28(30)9-6-4-2/h10-20H,3-9H2,1-2H3.
What are the key properties of 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one?
1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one has a molecular weight of 402.55 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]pentan-1-one is sourced from PubChem (CID 142331681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).