2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride

C30H27ClN2O8 — CID 158801419

IUPAC2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride
SMILESNc1ccccc1C(=O)O.O=C(COc1ccccc1)Nc1ccccc1C(=O)O.O=C(Cl)COc1ccccc1
InChIInChI=1S/C15H13NO4.C8H7ClO2.C7H7NO2/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19;9-8(10)6-11-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10/h1-9H,10H2,(H,16,17)(H,18,19);1-5H,6H2;1-4H,8H2,(H,9,10)
InChIKeyITNNAASVYGNYER-UHFFFAOYSA-N
MW579.01 g/mol
LogP5.20
Rot. Bonds9

About 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride

2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride (PubChem CID 158801419) has the molecular formula C30H27ClN2O8 and a molecular weight of 579.01 g/mol. Its IUPAC name is 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride.

Molecular Properties

Compound Name2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride
PubChem CID158801419
Molecular FormulaC30H27ClN2O8
Molecular Weight579.01 g/mol
Exact Mass578.15
IUPAC Name2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride
SMILESNc1ccccc1C(=O)O.O=C(COc1ccccc1)Nc1ccccc1C(=O)O.O=C(Cl)COc1ccccc1
InChIInChI=1S/C15H13NO4.C8H7ClO2.C7H7NO2/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19;9-8(10)6-11-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10/h1-9H,10H2,(H,16,17)(H,18,19);1-5H,6H2;1-4H,8H2,(H,9,10)
InChIKeyITNNAASVYGNYER-UHFFFAOYSA-N
XLogP5.20
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hydrazinecarbonyl)phenyl]-2-phenoxyacetamide
CID 10613129
2-[[2-(3,5-dichlorophenoxy)acetyl]amino]benzoic acid
CID 11302225
N-[2-(2-aminoacetyl)phenyl]-2-phenoxyacetamide
CID 170860834
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
N-(2-aminophenyl)-2-(4-chlorophenoxy)acetamide
CID 16786707
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]benzoic acid
CID 11438700
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-phenoxyacetamide
CID 24698020
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684
N-(2-aminophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 16782338
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoic acid
CID 5046071
N-(2-amino-4,5-dimethylphenyl)-2-phenoxyacetamide
CID 62100305
2-[(2-phenoxyacetyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342372

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride?
The IUPAC name of 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride (CID 158801419) is 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride.
What is the SMILES notation for 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride?
The canonical SMILES for 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride is Nc1ccccc1C(=O)O.O=C(COc1ccccc1)Nc1ccccc1C(=O)O.O=C(Cl)COc1ccccc1.
What is the InChIKey of 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride?
The InChIKey is ITNNAASVYGNYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4.C8H7ClO2.C7H7NO2/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19;9-8(10)6-11-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10/h1-9H,10H2,(H,16,17)(H,18,19);1-5H,6H2;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride?
2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride has a molecular weight of 579.01 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride is sourced from PubChem (CID 158801419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).