3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid

C25H19ClN2O5 — CID 59218873

IUPAC3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C25H19ClN2O5/c1-32-22-10-9-16(15-5-4-6-17(11-15)25(30)31)12-18(22)14-27-24(29)21-13-23(33-28-21)19-7-2-3-8-20(19)26/h2-13H,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyDSPBMNGXJIZFAN-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.30
Rot. Bonds7

About 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid

3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid (PubChem CID 59218873) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid
PubChem CID59218873
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C25H19ClN2O5/c1-32-22-10-9-16(15-5-4-6-17(11-15)25(30)31)12-18(22)14-27-24(29)21-13-23(33-28-21)19-7-2-3-8-20(19)26/h2-13H,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyDSPBMNGXJIZFAN-UHFFFAOYSA-N
XLogP5.30
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid (CID 59218873) is 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1cc(-c2ccccc2Cl)on1.
What is the InChIKey of 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is DSPBMNGXJIZFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-32-22-10-9-16(15-5-4-6-17(11-15)25(30)31)12-18(22)14-27-24(29)21-13-23(33-28-21)19-7-2-3-8-20(19)26/h2-13H,14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid?
3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 462.89 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]methyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 59218873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).