3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide

C15H13NO4 — CID 23038061

IUPAC3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
SMILESO=CC(NC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H13NO4/c17-9-12(10-4-2-1-3-5-10)16-15(20)11-6-7-13(18)14(19)8-11/h1-9,12,18-19H,(H,16,20)
InChIKeyDIGTYCLORIDJND-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.77
Rot. Bonds4

About 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide

3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide (PubChem CID 23038061) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
PubChem CID23038061
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
SMILESO=CC(NC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H13NO4/c17-9-12(10-4-2-1-3-5-10)16-15(20)11-6-7-13(18)14(19)8-11/h1-9,12,18-19H,(H,16,20)
InChIKeyDIGTYCLORIDJND-UHFFFAOYSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-oxo-1-phenylethyl)benzamide
CID 19816469
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151
(2S)-2-[(3-chloro-4-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 29046743
3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 103955435
benzene;3,4-dihydroxybenzoic acid
CID 175073097
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide (CID 23038061) is 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide is O=CC(NC(=O)c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide?
The InChIKey is DIGTYCLORIDJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-9-12(10-4-2-1-3-5-10)16-15(20)11-6-7-13(18)14(19)8-11/h1-9,12,18-19H,(H,16,20).
What are the key properties of 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide?
3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide has a molecular weight of 271.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide is sourced from PubChem (CID 23038061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).