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

C18H13ClN2O4 — CID 1042639

IUPAC3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O4/c1-10-15(16(21-25-10)13-7-2-3-8-14(13)19)17(22)20-12-6-4-5-11(9-12)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)
InChIKeyLCDPCNQPASWKNB-UHFFFAOYSA-N
MW356.77 g/mol
LogP4.25
Rot. Bonds4

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

3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid (PubChem CID 1042639) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
PubChem CID1042639
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O4/c1-10-15(16(21-25-10)13-7-2-3-8-14(13)19)17(22)20-12-6-4-5-11(9-12)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)
InChIKeyLCDPCNQPASWKNB-UHFFFAOYSA-N
XLogP4.25
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 19172143
N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5432420
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78862760
N-(3-carbamoyl-4-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166186406
3-(2-chlorophenyl)-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-4-carboxamide
CID 17488472
3-[(R)-borono-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 10873397
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084
N-(3-chlorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 873609
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2-chlorophenyl)-N-[4-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4521302

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid (CID 1042639) is 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The InChIKey is LCDPCNQPASWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-10-15(16(21-25-10)13-7-2-3-8-14(13)19)17(22)20-12-6-4-5-11(9-12)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid has a molecular weight of 356.77 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1042639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).