4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide

C17H17NO6 — CID 174689037

IUPAC4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide
SMILESCN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H17NO6/c1-18(24)16(22)15(21)10-17(23,11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)20/h2-9,19-20,23-24H,10H2,1H3
InChIKeyCEKQXHCGQUPZDX-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.14
Rot. Bonds5

About 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide

4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide (PubChem CID 174689037) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide
PubChem CID174689037
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide
SMILESCN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H17NO6/c1-18(24)16(22)15(21)10-17(23,11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)20/h2-9,19-20,23-24H,10H2,1H3
InChIKeyCEKQXHCGQUPZDX-UHFFFAOYSA-N
XLogP1.14
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
CID 174689018
4-(2-fluorophenyl)-N,4-dihydroxy-4-(3-methoxyphenyl)-N-methyl-2-oxobutanamide
CID 174676902
3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide
CID 72703509
4-(2,4-dihydroxyphenyl)-4-hydroxypentanoic acid
CID 146586928
(1S)-1-(4-hydroxyphenyl)-1-phenylethane-1,2-diol
CID 174399635
4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
CID 139838653
2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol
CID 10491430
1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione
CID 68559411
benzene-1,2,4-triol;benzoic acid
CID 161265651
4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
CID 146257718
4-(dimethylamino)-4-oxo-3,3-diphenylbutanoic acid
CID 101017152
4-[[2-[4-[bis(2-hydroxyphenyl)-phenylmethyl]phenoxy]-4-hydroxyphenyl]-diphenylmethyl]benzene-1,3-diol
CID 166761359

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide?
The IUPAC name of 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide (CID 174689037) is 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide.
What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide?
The canonical SMILES for 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide is CN(O)C(=O)C(=O)CC(O)(c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide?
The InChIKey is CEKQXHCGQUPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-18(24)16(22)15(21)10-17(23,11-5-3-2-4-6-11)13-8-7-12(19)9-14(13)20/h2-9,19-20,23-24H,10H2,1H3.
What are the key properties of 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide?
4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide has a molecular weight of 331.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyphenyl)-N,4-dihydroxy-N-methyl-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 174689037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).