2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid

C16H15NO5 — CID 19000800

IUPAC2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
SMILESCc1ccc(COC(=O)Nc2cccc(C(=O)O)c2O)cc1
InChIInChI=1S/C16H15NO5/c1-10-5-7-11(8-6-10)9-22-16(21)17-13-4-2-3-12(14(13)18)15(19)20/h2-8,18H,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyXZCTWZMBSBIMTH-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.15
Rot. Bonds4

About 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid

2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid (PubChem CID 19000800) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
PubChem CID19000800
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
SMILESCc1ccc(COC(=O)Nc2cccc(C(=O)O)c2O)cc1
InChIInChI=1S/C16H15NO5/c1-10-5-7-11(8-6-10)9-22-16(21)17-13-4-2-3-12(14(13)18)15(19)20/h2-8,18H,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyXZCTWZMBSBIMTH-UHFFFAOYSA-N
XLogP3.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000977
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid (CID 19000800) is 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid is Cc1ccc(COC(=O)Nc2cccc(C(=O)O)c2O)cc1.
What is the InChIKey of 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid?
The InChIKey is XZCTWZMBSBIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-10-5-7-11(8-6-10)9-22-16(21)17-13-4-2-3-12(14(13)18)15(19)20/h2-8,18H,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid?
2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid is sourced from PubChem (CID 19000800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).