N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide

C20H16N2O6 — CID 10177790

IUPACN-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccccc1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H16N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h1-10,23-26H,(H,21,27)(H,22,28)
InChIKeyREWFZVQOGXANSR-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.01
Rot. Bonds4

About N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide

N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide (PubChem CID 10177790) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide
PubChem CID10177790
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC NameN-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccccc1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H16N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h1-10,23-26H,(H,21,27)(H,22,28)
InChIKeyREWFZVQOGXANSR-UHFFFAOYSA-N
XLogP3.01
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide (CID 10177790) is N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide is O=C(Nc1ccccc1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide?
The InChIKey is REWFZVQOGXANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-15-7-5-11(9-17(15)25)19(27)21-13-3-1-2-4-14(13)22-20(28)12-6-8-16(24)18(26)10-12/h1-10,23-26H,(H,21,27)(H,22,28).
What are the key properties of N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide?
N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide has a molecular weight of 380.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dihydroxybenzoyl)amino]phenyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 10177790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).