4-hydroxybutyl 3-fluoro-4-phenylbenzoate

C17H17FO3 — CID 91376358

IUPAC4-hydroxybutyl 3-fluoro-4-phenylbenzoate
SMILESO=C(OCCCCO)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO3/c18-16-12-14(17(20)21-11-5-4-10-19)8-9-15(16)13-6-2-1-3-7-13/h1-3,6-9,12,19H,4-5,10-11H2
InChIKeyAAEGSANWXRFRGU-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.42
Rot. Bonds6

About 4-hydroxybutyl 3-fluoro-4-phenylbenzoate

4-hydroxybutyl 3-fluoro-4-phenylbenzoate (PubChem CID 91376358) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-hydroxybutyl 3-fluoro-4-phenylbenzoate.

Molecular Properties

Compound Name4-hydroxybutyl 3-fluoro-4-phenylbenzoate
PubChem CID91376358
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name4-hydroxybutyl 3-fluoro-4-phenylbenzoate
SMILESO=C(OCCCCO)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO3/c18-16-12-14(17(20)21-11-5-4-10-19)8-9-15(16)13-6-2-1-3-7-13/h1-3,6-9,12,19H,4-5,10-11H2
InChIKeyAAEGSANWXRFRGU-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxybutyl 3-fluoro-4-phenylbenzoate 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

10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3-fluoro-4-phenylbenzoate?
The IUPAC name of 4-hydroxybutyl 3-fluoro-4-phenylbenzoate (CID 91376358) is 4-hydroxybutyl 3-fluoro-4-phenylbenzoate.
What is the SMILES notation for 4-hydroxybutyl 3-fluoro-4-phenylbenzoate?
The canonical SMILES for 4-hydroxybutyl 3-fluoro-4-phenylbenzoate is O=C(OCCCCO)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 4-hydroxybutyl 3-fluoro-4-phenylbenzoate?
The InChIKey is AAEGSANWXRFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c18-16-12-14(17(20)21-11-5-4-10-19)8-9-15(16)13-6-2-1-3-7-13/h1-3,6-9,12,19H,4-5,10-11H2.
What are the key properties of 4-hydroxybutyl 3-fluoro-4-phenylbenzoate?
4-hydroxybutyl 3-fluoro-4-phenylbenzoate has a molecular weight of 288.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3-fluoro-4-phenylbenzoate is sourced from PubChem (CID 91376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).