2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid

C24H19NO10 — CID 5327943

IUPAC2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid
SMILESO=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C24H19NO10/c26-14-6-4-12(5-7-14)22(31)25-8-9-35-24(34)13-10-17(28)20(18(29)11-13)21(30)19-15(23(32)33)2-1-3-16(19)27/h1-7,10-11,26-29H,8-9H2,(H,25,31)(H,32,33)
InChIKeyAGFZKGRTVAVKSP-UHFFFAOYSA-N
MW481.41 g/mol
LogP2.03
Rot. Bonds8

About 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid (PubChem CID 5327943) has the molecular formula C24H19NO10 and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid
PubChem CID5327943
Molecular FormulaC24H19NO10
Molecular Weight481.41 g/mol
Exact Mass481.10
IUPAC Name2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid
SMILESO=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C24H19NO10/c26-14-6-4-12(5-7-14)22(31)25-8-9-35-24(34)13-10-17(28)20(18(29)11-13)21(30)19-15(23(32)33)2-1-3-16(19)27/h1-7,10-11,26-29H,8-9H2,(H,25,31)(H,32,33)
InChIKeyAGFZKGRTVAVKSP-UHFFFAOYSA-N
XLogP2.03
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Balanol
CID 5287736
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327922
2-({2,6-Dihydroxy-4-[({2-[(4-hydroxybenzene)amido]cyclopentyl}oxy)carbonyl]phenyl}carbonyl)-3-hydroxybenzoic acid
CID 5327944
rac-syn-Balanol
CID 44308490
rac-Balanol
CID 2290
4-(2-Carboxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid (S)-2-(4-hydroxy-benzoylamino)-cyclopentyl ester
CID 44310758
3-carboxy-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-1-ium-4-yl]oxycarbonylbenzoyl]phenolate
CID 72200118
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cycloheptyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327919
2-{[2,6-dihydroxy-4-({[(3R,4R)-4-[(4-hydroxybenzene)amido]pyrrolidin-3-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327921
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid
CID 5327966
(3R,4R)-4-[(4-hydroxybenzene)amido]pyrrolidin-3-yl 4-{[2-(butoxycarbonyl)-6-hydroxyphenyl]carbonyl}-3,5-dihydroxybenzoate
CID 5328004
(3R,4R)-4-[(4-hydroxybenzene)amido]pyrrolidin-3-yl 3,5-dihydroxy-4-({2-hydroxy-6-[(2-methylpropoxy)carbonyl]phenyl}carbonyl)benzoate
CID 5328005

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid (CID 5327943) is 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid is O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
The InChIKey is AGFZKGRTVAVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO10/c26-14-6-4-12(5-7-14)22(31)25-8-9-35-24(34)13-10-17(28)20(18(29)11-13)21(30)19-15(23(32)33)2-1-3-16(19)27/h1-7,10-11,26-29H,8-9H2,(H,25,31)(H,32,33).
What are the key properties of 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid has a molecular weight of 481.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[2-[(4-hydroxybenzoyl)amino]ethoxycarbonyl]benzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).