4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid

C16H15NO5 — CID 143817670

IUPAC4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
SMILESCONc1cc(C(=O)O)ccc1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO5/c1-22-17-14-9-12(15(18)19)7-6-11(14)8-10-4-2-3-5-13(10)16(20)21/h2-7,9,17H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYUTJAQGQRWWCJE-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.65
Rot. Bonds6

About 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid

4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid (PubChem CID 143817670) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid.

Molecular Properties

Compound Name4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
PubChem CID143817670
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
SMILESCONc1cc(C(=O)O)ccc1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H15NO5/c1-22-17-14-9-12(15(18)19)7-6-11(14)8-10-4-2-3-5-13(10)16(20)21/h2-7,9,17H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYUTJAQGQRWWCJE-UHFFFAOYSA-N
XLogP2.65
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
CID 70360601
4-[(2-carboxyphenyl)methyl]-3-chlorosulfonylbenzoic acid
CID 163841907
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
8-[(4-carboxy-2-methoxyphenyl)methyl]naphthalene-2-carboxylic acid
CID 67896407
2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid
CID 157259421
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[(4-bromo-2-hydroxyphenyl)methyl]benzoic acid
CID 67045068
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
4-(methoxyamino)benzoic acid
CID 58668568

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid?
The IUPAC name of 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid (CID 143817670) is 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid.
What is the SMILES notation for 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid?
The canonical SMILES for 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid is CONc1cc(C(=O)O)ccc1Cc1ccccc1C(=O)O.
What is the InChIKey of 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid?
The InChIKey is YUTJAQGQRWWCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-17-14-9-12(15(18)19)7-6-11(14)8-10-4-2-3-5-13(10)16(20)21/h2-7,9,17H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid?
4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid is sourced from PubChem (CID 143817670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).