3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid

C18H17ClFNO3 — CID 122032419

IUPAC3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCOC2c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-4-12(9-15(14)20)17-16(6-7-24-17)21-10-11-2-1-3-13(8-11)18(22)23/h1-5,8-9,16-17,21H,6-7,10H2,(H,22,23)
InChIKeyDMDKOTDOWINSBN-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.80
Rot. Bonds5

About 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid

3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid (PubChem CID 122032419) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
PubChem CID122032419
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCOC2c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C18H17ClFNO3/c19-14-5-4-12(9-15(14)20)17-16(6-7-24-17)21-10-11-2-1-3-13(8-11)18(22)23/h1-5,8-9,16-17,21H,6-7,10H2,(H,22,23)
InChIKeyDMDKOTDOWINSBN-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid (CID 122032419) is 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCOC2c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid?
The InChIKey is DMDKOTDOWINSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-14-5-4-12(9-15(14)20)17-16(6-7-24-17)21-10-11-2-1-3-13(8-11)18(22)23/h1-5,8-9,16-17,21H,6-7,10H2,(H,22,23).
What are the key properties of 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid?
3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid has a molecular weight of 349.79 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).