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

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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).