N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide

C22H20N2O5 — CID 11741221

IUPACN-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide
SMILESO=C(CCc1cccc(NC(=O)c2ccccc2O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C22H20N2O5/c25-18-7-2-1-6-17(18)22(29)24-15-5-3-4-14(12-15)8-11-21(28)23-16-9-10-19(26)20(27)13-16/h1-7,9-10,12-13,25-27H,8,11H2,(H,23,28)(H,24,29)
InChIKeyCSCXAVUOGXHLMT-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide

N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide (PubChem CID 11741221) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide
PubChem CID11741221
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide
SMILESO=C(CCc1cccc(NC(=O)c2ccccc2O)c1)Nc1ccc(O)c(O)c1
InChIInChI=1S/C22H20N2O5/c25-18-7-2-1-6-17(18)22(29)24-15-5-3-4-14(12-15)8-11-21(28)23-16-9-10-19(26)20(27)13-16/h1-7,9-10,12-13,25-27H,8,11H2,(H,23,28)(H,24,29)
InChIKeyCSCXAVUOGXHLMT-UHFFFAOYSA-N
XLogP3.63
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide (CID 11741221) is N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide is O=C(CCc1cccc(NC(=O)c2ccccc2O)c1)Nc1ccc(O)c(O)c1.
What is the InChIKey of N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide?
The InChIKey is CSCXAVUOGXHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-18-7-2-1-6-17(18)22(29)24-15-5-3-4-14(12-15)8-11-21(28)23-16-9-10-19(26)20(27)13-16/h1-7,9-10,12-13,25-27H,8,11H2,(H,23,28)(H,24,29).
What are the key properties of N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide?
N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide has a molecular weight of 392.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dihydroxyanilino)-3-oxopropyl]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 11741221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).