[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate

C23H27FO2 — CID 153494838

IUPAC[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccc(-c2ccc(CCCCCC)cc2F)cc1
InChIInChI=1S/C23H27FO2/c1-4-6-7-8-9-18-10-15-21(22(24)16-18)19-11-13-20(14-12-19)26-23(25)17(3)5-2/h10-16H,3-9H2,1-2H3
InChIKeyXHRFLHMGEOBYTO-UHFFFAOYSA-N
MW354.47 g/mol
LogP6.49
Rot. Bonds9

About [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate

[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate (PubChem CID 153494838) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
PubChem CID153494838
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Name[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccc(-c2ccc(CCCCCC)cc2F)cc1
InChIInChI=1S/C23H27FO2/c1-4-6-7-8-9-18-10-15-21(22(24)16-18)19-11-13-20(14-12-19)26-23(25)17(3)5-2/h10-16H,3-9H2,1-2H3
InChIKeyXHRFLHMGEOBYTO-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 138698991

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate?
The IUPAC name of [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate (CID 153494838) is [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate.
What is the SMILES notation for [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate?
The canonical SMILES for [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate is C=C(CC)C(=O)Oc1ccc(-c2ccc(CCCCCC)cc2F)cc1.
What is the InChIKey of [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate?
The InChIKey is XHRFLHMGEOBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO2/c1-4-6-7-8-9-18-10-15-21(22(24)16-18)19-11-13-20(14-12-19)26-23(25)17(3)5-2/h10-16H,3-9H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate?
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate has a molecular weight of 354.47 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate is sourced from PubChem (CID 153494838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).