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

C19H17ClFNO4 — CID 120552150

IUPAC3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFNO4/c20-14-5-4-12(10-15(14)21)18-16(6-7-26-18)22-17(23)9-11-2-1-3-13(8-11)19(24)25/h1-5,8,10,16,18H,6-7,9H2,(H,22,23)(H,24,25)
InChIKeyMBDOBSOYJWWFPH-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.37
Rot. Bonds5

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

3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 120552150) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID120552150
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFNO4/c20-14-5-4-12(10-15(14)21)18-16(6-7-26-18)22-17(23)9-11-2-1-3-13(8-11)19(24)25/h1-5,8,10,16,18H,6-7,9H2,(H,22,23)(H,24,25)
InChIKeyMBDOBSOYJWWFPH-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552164
3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
CID 122032419
ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
CID 139021689
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3-pyridin-4-ylpropanamide
CID 97109107
(2S)-N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-4-methylmorpholine-2-carboxamide
CID 97109067
N-[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 84595648
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
CID 120552158
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97109066
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
CID 120550350
3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one
CID 154844054
3-amino-N-[2-(3,4-difluorophenyl)oxolan-3-yl]butanamide
CID 120874088
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid (CID 120552150) is 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is MBDOBSOYJWWFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c20-14-5-4-12(10-15(14)21)18-16(6-7-26-18)22-17(23)9-11-2-1-3-13(8-11)19(24)25/h1-5,8,10,16,18H,6-7,9H2,(H,22,23)(H,24,25).
What are the key properties of 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 377.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120552150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).