2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid

C17H17ClN2O5 — CID 19833112

IUPAC2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid
SMILESCCOC(=O)N(O)Cc1cccc(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C17H17ClN2O5/c1-2-25-17(23)20(24)10-11-6-5-9-14(15(11)18)19-13-8-4-3-7-12(13)16(21)22/h3-9,19,24H,2,10H2,1H3,(H,21,22)
InChIKeyBQTOXXLBHTWORN-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid

2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid (PubChem CID 19833112) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid
PubChem CID19833112
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid
SMILESCCOC(=O)N(O)Cc1cccc(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C17H17ClN2O5/c1-2-25-17(23)20(24)10-11-6-5-9-14(15(11)18)19-13-8-4-3-7-12(13)16(21)22/h3-9,19,24H,2,10H2,1H3,(H,21,22)
InChIKeyBQTOXXLBHTWORN-UHFFFAOYSA-N
XLogP4.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
CID 610738
2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 71502074
2-[3-(iodomethyl)-2-methylanilino]benzoic acid
CID 129146645
2-(2-ethoxyanilino)benzoic acid
CID 726510
2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid
CID 19833099
2-(4-ethoxyanilino)benzoic acid
CID 15247418
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid?
The IUPAC name of 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid (CID 19833112) is 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid.
What is the SMILES notation for 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid?
The canonical SMILES for 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid is CCOC(=O)N(O)Cc1cccc(Nc2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid?
The InChIKey is BQTOXXLBHTWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-2-25-17(23)20(24)10-11-6-5-9-14(15(11)18)19-13-8-4-3-7-12(13)16(21)22/h3-9,19,24H,2,10H2,1H3,(H,21,22).
What are the key properties of 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid?
2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid has a molecular weight of 364.79 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid is sourced from PubChem (CID 19833112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).