4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid

C17H13NO10 — CID 156760597

IUPAC4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid
SMILESO=C(O)Cc1cc(O)c(C(=O)NC(=O)c2cc(O)c(C(=O)O)cc2O)cc1O
InChIInChI=1S/C17H13NO10/c19-10-3-7(11(20)1-6(10)2-14(23)24)15(25)18-16(26)8-4-13(22)9(17(27)28)5-12(8)21/h1,3-5,19-22H,2H2,(H,23,24)(H,27,28)(H,18,25,26)
InChIKeyARYPZFJCJJJVLI-UHFFFAOYSA-N
MW391.29 g/mol
LogP0.40
Rot. Bonds5

About 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid

4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid (PubChem CID 156760597) has the molecular formula C17H13NO10 and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid
PubChem CID156760597
Molecular FormulaC17H13NO10
Molecular Weight391.29 g/mol
Exact Mass391.05
IUPAC Name4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid
SMILESO=C(O)Cc1cc(O)c(C(=O)NC(=O)c2cc(O)c(C(=O)O)cc2O)cc1O
InChIInChI=1S/C17H13NO10/c19-10-3-7(11(20)1-6(10)2-14(23)24)15(25)18-16(26)8-4-13(22)9(17(27)28)5-12(8)21/h1,3-5,19-22H,2H2,(H,23,24)(H,27,28)(H,18,25,26)
InChIKeyARYPZFJCJJJVLI-UHFFFAOYSA-N
XLogP0.40
TPSA201.69 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 50.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645
CID 172784976
CID 172784976
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
2,4-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]benzoic acid
CID 117321380
5-[(4-carboxy-2,5-dihydroxybenzoyl)amino]-2-fluoropyridine-4-carboxylic acid
CID 156760821
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid?
The IUPAC name of 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid (CID 156760597) is 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid?
The canonical SMILES for 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid is O=C(O)Cc1cc(O)c(C(=O)NC(=O)c2cc(O)c(C(=O)O)cc2O)cc1O.
What is the InChIKey of 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid?
The InChIKey is ARYPZFJCJJJVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO10/c19-10-3-7(11(20)1-6(10)2-14(23)24)15(25)18-16(26)8-4-13(22)9(17(27)28)5-12(8)21/h1,3-5,19-22H,2H2,(H,23,24)(H,27,28)(H,18,25,26).
What are the key properties of 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid?
4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid has a molecular weight of 391.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethyl)-2,5-dihydroxybenzoyl]carbamoyl]-2,5-dihydroxybenzoic acid is sourced from PubChem (CID 156760597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).