2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid

C28H22N2O8 — CID 20733372

IUPAC2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1ccccc1CONc1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H22N2O8/c31-20-9-14-24(25(15-20)28(35)36)26(32)29-18-5-10-21(11-6-18)38-22-12-7-19(8-13-22)30-37-16-17-3-1-2-4-23(17)27(33)34/h1-15,30-31H,16H2,(H,29,32)(H,33,34)(H,35,36)
InChIKeyFDGRGADIFNHVFH-UHFFFAOYSA-N
MW514.49 g/mol
LogP5.38
Rot. Bonds10

About 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid

2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid (PubChem CID 20733372) has the molecular formula C28H22N2O8 and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
PubChem CID20733372
Molecular FormulaC28H22N2O8
Molecular Weight514.49 g/mol
Exact Mass514.14
IUPAC Name2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
SMILESO=C(O)c1ccccc1CONc1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H22N2O8/c31-20-9-14-24(25(15-20)28(35)36)26(32)29-18-5-10-21(11-6-18)38-22-12-7-19(8-13-22)30-37-16-17-3-1-2-4-23(17)27(33)34/h1-15,30-31H,16H2,(H,29,32)(H,33,34)(H,35,36)
InChIKeyFDGRGADIFNHVFH-UHFFFAOYSA-N
XLogP5.38
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
CID 20733227
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[[4-[4-[4-[(2-carboxy-5-methoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733388
2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
CID 20733450
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-benzyl-N-(4-phenoxyphenyl)benzamide
CID 7914966
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
2-[[4-[(4-chlorophenyl)carbamoyl]phenoxy]methyl]benzoic acid
CID 22684313
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid (CID 20733372) is 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid is O=C(O)c1ccccc1CONc1ccc(Oc2ccc(NC(=O)c3ccc(O)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
The InChIKey is FDGRGADIFNHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O8/c31-20-9-14-24(25(15-20)28(35)36)26(32)29-18-5-10-21(11-6-18)38-22-12-7-19(8-13-22)30-37-16-17-3-1-2-4-23(17)27(33)34/h1-15,30-31H,16H2,(H,29,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid?
2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid has a molecular weight of 514.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 20733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).