[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate

C29H38F2O3 — CID 19430949

IUPAC[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC(CCCC)C3)c(F)c2)cc1F
InChIInChI=1S/C29H38F2O3/c1-3-5-7-8-9-10-16-33-27-14-12-22(19-25(27)30)23-13-15-28(26(31)20-23)34-29(32)24-17-21(18-24)11-6-4-2/h12-15,19-21,24H,3-11,16-18H2,1-2H3
InChIKeyNHPZTEGBYQOBGY-UHFFFAOYSA-N
MW472.62 g/mol
LogP8.49
Rot. Bonds14

About [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate

[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate (PubChem CID 19430949) has the molecular formula C29H38F2O3 and a molecular weight of 472.62 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
PubChem CID19430949
Molecular FormulaC29H38F2O3
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC(CCCC)C3)c(F)c2)cc1F
InChIInChI=1S/C29H38F2O3/c1-3-5-7-8-9-10-16-33-27-14-12-22(19-25(27)30)23-13-15-28(26(31)20-23)34-29(32)24-17-21(18-24)11-6-4-2/h12-15,19-21,24H,3-11,16-18H2,1-2H3
InChIKeyNHPZTEGBYQOBGY-UHFFFAOYSA-N
XLogP8.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 58.49
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 [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate 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

[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate
CID 58240516
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(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-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate?
The IUPAC name of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate (CID 19430949) is [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate?
The canonical SMILES for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C3CC(CCCC)C3)c(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate?
The InChIKey is NHPZTEGBYQOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O3/c1-3-5-7-8-9-10-16-33-27-14-12-22(19-25(27)30)23-13-15-28(26(31)20-23)34-29(32)24-17-21(18-24)11-6-4-2/h12-15,19-21,24H,3-11,16-18H2,1-2H3.
What are the key properties of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate?
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate is sourced from PubChem (CID 19430949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).