ethyl 4-(3-fluoro-4-pyridinyl)benzoate

C14H12FNO2 — CID 121004536

IUPACethyl 4-(3-fluoro-4-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C14H12FNO2/c1-2-18-14(17)11-5-3-10(4-6-11)12-7-8-16-9-13(12)15/h3-9H,2H2,1H3
InChIKeyPLLMTSBDHIJMFY-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.06
Rot. Bonds3

About ethyl 4-(3-fluoro-4-pyridinyl)benzoate

ethyl 4-(3-fluoro-4-pyridinyl)benzoate (PubChem CID 121004536) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-pyridinyl)benzoate
PubChem CID121004536
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Nameethyl 4-(3-fluoro-4-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C14H12FNO2/c1-2-18-14(17)11-5-3-10(4-6-11)12-7-8-16-9-13(12)15/h3-9H,2H2,1H3
InChIKeyPLLMTSBDHIJMFY-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3-fluoro-4-pyridinyl)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

Benzyl Nicotinate
CID 7191
Ibuprofen Piconol
CID 3673
Ethyl isonicotinate
CID 15291
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
Sovesudil
CID 68245749
Octyl nicotinate
CID 96462
4-Pyridin-3-yl-benzoic acid
CID 1515244
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Nicotinic acid, decyl ester
CID 220405
4-(2-Pyridyl)Benzoic Acid
CID 821692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-pyridinyl)benzoate?
The IUPAC name of ethyl 4-(3-fluoro-4-pyridinyl)benzoate (CID 121004536) is ethyl 4-(3-fluoro-4-pyridinyl)benzoate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-pyridinyl)benzoate?
The canonical SMILES for ethyl 4-(3-fluoro-4-pyridinyl)benzoate is CCOC(=O)c1ccc(-c2ccncc2F)cc1.
What is the InChIKey of ethyl 4-(3-fluoro-4-pyridinyl)benzoate?
The InChIKey is PLLMTSBDHIJMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c1-2-18-14(17)11-5-3-10(4-6-11)12-7-8-16-9-13(12)15/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(3-fluoro-4-pyridinyl)benzoate?
ethyl 4-(3-fluoro-4-pyridinyl)benzoate has a molecular weight of 245.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-pyridinyl)benzoate is sourced from PubChem (CID 121004536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).