methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate

C21H23NO6 — CID 56576231

IUPACmethyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
SMILESCCCOc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)OC)c2O)cc1
InChIInChI=1S/C21H23NO6/c1-3-13-28-15-9-7-14(8-10-15)18(23)11-12-19(24)22-17-6-4-5-16(20(17)25)21(26)27-2/h4-10,25H,3,11-13H2,1-2H3,(H,22,24)
InChIKeyXWBARVNWUMKYMP-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.57
Rot. Bonds9

About methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate

methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate (PubChem CID 56576231) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
PubChem CID56576231
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
SMILESCCCOc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)OC)c2O)cc1
InChIInChI=1S/C21H23NO6/c1-3-13-28-15-9-7-14(8-10-15)18(23)11-12-19(24)22-17-6-4-5-16(20(17)25)21(26)27-2/h4-10,25H,3,11-13H2,1-2H3,(H,22,24)
InChIKeyXWBARVNWUMKYMP-UHFFFAOYSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9413945
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094
methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 56543054
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543383
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
4-(4-methylphenyl)-4-oxo-N-(4-propoxyphenyl)butanamide
CID 110493382
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775
4-(4-ethoxyphenyl)-N-naphthalen-1-yl-4-oxobutanamide
CID 880449
2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 34752830
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
CID 56543338

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate (CID 56576231) is methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate is CCCOc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)OC)c2O)cc1.
What is the InChIKey of methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate?
The InChIKey is XWBARVNWUMKYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-13-28-15-9-7-14(8-10-15)18(23)11-12-19(24)22-17-6-4-5-16(20(17)25)21(26)27-2/h4-10,25H,3,11-13H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate?
methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate is sourced from PubChem (CID 56576231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).