5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid

C17H11ClN2O6 — CID 23744341

IUPAC5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
SMILESO=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O6/c18-12-3-2-10(6-11(12)16(22)23)20-15(21)7-25-17(24)9-1-4-14-13(5-9)19-8-26-14/h1-6,8H,7H2,(H,20,21)(H,22,23)
InChIKeyHNPVKXDGKHTEHS-UHFFFAOYSA-N
MW374.74 g/mol
LogP2.97
Rot. Bonds5

About 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid

5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid (PubChem CID 23744341) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
PubChem CID23744341
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
SMILESO=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O6/c18-12-3-2-10(6-11(12)16(22)23)20-15(21)7-25-17(24)9-1-4-14-13(5-9)19-8-26-14/h1-6,8H,7H2,(H,20,21)(H,22,23)
InChIKeyHNPVKXDGKHTEHS-UHFFFAOYSA-N
XLogP2.97
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23859729
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
CID 23887618
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23802598
[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999281
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
N-(3-chloro-4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388195
N-(1,3-benzoxazol-5-yl)-2-phenylacetamide
CID 110728668
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid (CID 23744341) is 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid is O=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid?
The InChIKey is HNPVKXDGKHTEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c18-12-3-2-10(6-11(12)16(22)23)20-15(21)7-25-17(24)9-1-4-14-13(5-9)19-8-26-14/h1-6,8H,7H2,(H,20,21)(H,22,23).
What are the key properties of 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid?
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid has a molecular weight of 374.74 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 23744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).