3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid

C19H17F2NO4 — CID 120552164

IUPAC3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/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)
InChIKeyDGNNQMWXCQXPIY-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid

3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 120552164) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID120552164
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO4/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)
InChIKeyDGNNQMWXCQXPIY-UHFFFAOYSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[2-[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552150
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
CID 120552158
3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
CID 122032419
1-(2-cyclopropylethyl)-3-[2-(3,4-difluorophenyl)oxolan-3-yl]urea
CID 75444523
2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide
CID 139021696
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
CID 120550350
N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide
CID 139021702
3-[(2S,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 97335969
1-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122009089
3-[(2R,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 97259063
2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122009090
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3-pyridin-4-ylpropanamide
CID 97109107

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid (CID 120552164) is 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)NC1CCOC1c1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is DGNNQMWXCQXPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/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-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid?
3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 361.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120552164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).