4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid

C22H16N2O10 — CID 156760534

IUPAC4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c2O)cc1O
InChIInChI=1S/C22H16N2O10/c25-11-7-14(19(29)23-9-1-3-12(21(31)32)16(26)5-9)18(28)15(8-11)20(30)24-10-2-4-13(22(33)34)17(27)6-10/h1-8,25-28H,(H,23,29)(H,24,30)(H,31,32)(H,33,34)
InChIKeyFWROROGSWRBXMH-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.41
Rot. Bonds6

About 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid

4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 156760534) has the molecular formula C22H16N2O10 and a molecular weight of 468.37 g/mol. Its IUPAC name is 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
PubChem CID156760534
Molecular FormulaC22H16N2O10
Molecular Weight468.37 g/mol
Exact Mass468.08
IUPAC Name4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c2O)cc1O
InChIInChI=1S/C22H16N2O10/c25-11-7-14(19(29)23-9-1-3-12(21(31)32)16(26)5-9)18(28)15(8-11)20(30)24-10-2-4-13(22(33)34)17(27)6-10/h1-8,25-28H,(H,23,29)(H,24,30)(H,31,32)(H,33,34)
InChIKeyFWROROGSWRBXMH-UHFFFAOYSA-N
XLogP2.41
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 52.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-benzamidosalicylic acid, calcium salt
CID 126959845
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 156760724
2-hydroxy-4-[(4-iodobenzoyl)amino]benzoic acid
CID 28667790
4-[(5-chloro-2-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 82877635
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
4-[(3-chloro-2-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 107095827
4-[(5-chlorothiophene-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 43358268
4-[[4-(dimethylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 43823123
2-hydroxy-4-[(5-methylfuran-3-carbonyl)amino]benzoic acid
CID 114818768

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid (CID 156760534) is 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c2O)cc1O.
What is the InChIKey of 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is FWROROGSWRBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O10/c25-11-7-14(19(29)23-9-1-3-12(21(31)32)16(26)5-9)18(28)15(8-11)20(30)24-10-2-4-13(22(33)34)17(27)6-10/h1-8,25-28H,(H,23,29)(H,24,30)(H,31,32)(H,33,34).
What are the key properties of 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid?
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 468.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156760534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).