methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate

C20H23FO3 — CID 141230121

IUPACmethyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F
InChIInChI=1S/C20H23FO3/c1-4-5-6-9-14-12-13-16(19(23-2)18(14)21)15-10-7-8-11-17(15)20(22)24-3/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyAGIXLKFUCYBJQS-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.02
Rot. Bonds7

About methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate

methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate (PubChem CID 141230121) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
PubChem CID141230121
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Namemethyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F
InChIInChI=1S/C20H23FO3/c1-4-5-6-9-14-12-13-16(19(23-2)18(14)21)15-10-7-8-11-17(15)20(22)24-3/h7-8,10-13H,4-6,9H2,1-3H3
InChIKeyAGIXLKFUCYBJQS-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)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

methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
CID 141230105
methyl 2-(3-fluoro-2-methoxy-4-methylphenyl)benzoate
CID 141230077
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
CID 86127214
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
2-methoxy-3-pentylbenzoic acid
CID 67238338
2-docosylbenzenecarboperoxoic acid
CID 90868590
3-hexyl-2-methoxybenzoic acid
CID 90189065
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
(2-pentylphenyl) 2-phenylbenzoate
CID 150686232

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate?
The IUPAC name of methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate (CID 141230121) is methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate.
What is the SMILES notation for methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate?
The canonical SMILES for methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccccc2C(=O)OC)c(OC)c1F.
What is the InChIKey of methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate?
The InChIKey is AGIXLKFUCYBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3/c1-4-5-6-9-14-12-13-16(19(23-2)18(14)21)15-10-7-8-11-17(15)20(22)24-3/h7-8,10-13H,4-6,9H2,1-3H3.
What are the key properties of methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate?
methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate has a molecular weight of 330.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate is sourced from PubChem (CID 141230121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).