(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

C31H36F2O3 — CID 57229825

IUPAC(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C31H36F2O3/c1-3-5-7-8-9-10-20-35-30-19-17-26(21-29(30)33)23-12-14-25(15-13-23)31(34)36-27-18-16-24(11-6-4-2)28(32)22-27/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeySMSQAOGGBWCMEU-UHFFFAOYSA-N
MW494.62 g/mol
LogP8.93
Rot. Bonds14

About (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (PubChem CID 57229825) has the molecular formula C31H36F2O3 and a molecular weight of 494.62 g/mol. Its IUPAC name is (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
PubChem CID57229825
Molecular FormulaC31H36F2O3
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C31H36F2O3/c1-3-5-7-8-9-10-20-35-30-19-17-26(21-29(30)33)23-12-14-25(15-13-23)31(34)36-27-18-16-24(11-6-4-2)28(32)22-27/h12-19,21-22H,3-11,20H2,1-2H3
InChIKeySMSQAOGGBWCMEU-UHFFFAOYSA-N
XLogP8.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate 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-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The IUPAC name of (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (CID 57229825) is (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The canonical SMILES for (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCC)c(F)c3)cc2)cc1F.
What is the InChIKey of (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The InChIKey is SMSQAOGGBWCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O3/c1-3-5-7-8-9-10-20-35-30-19-17-26(21-29(30)33)23-12-14-25(15-13-23)31(34)36-27-18-16-24(11-6-4-2)28(32)22-27/h12-19,21-22H,3-11,20H2,1-2H3.
What are the key properties of (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate has a molecular weight of 494.62 g/mol, XLogP of 8.93, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 57229825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).