5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid

C16H13ClN2O5 — CID 23887618

IUPAC5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C16H13ClN2O5/c17-13-6-5-11(7-12(13)15(21)22)19-14(20)8-24-16(23)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20)(H,21,22)
InChIKeyVRQOIVQHHLTLHP-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.42
Rot. Bonds5

About 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid

5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid (PubChem CID 23887618) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
PubChem CID23887618
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C16H13ClN2O5/c17-13-6-5-11(7-12(13)15(21)22)19-14(20)8-24-16(23)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20)(H,21,22)
InChIKeyVRQOIVQHHLTLHP-UHFFFAOYSA-N
XLogP2.42
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
propyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3400030
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid (CID 23887618) is 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid is Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is VRQOIVQHHLTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-13-6-5-11(7-12(13)15(21)22)19-14(20)8-24-16(23)9-1-3-10(18)4-2-9/h1-7H,8,18H2,(H,19,20)(H,21,22).
What are the key properties of 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid?
5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 348.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 23887618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).