methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate

C19H21NO6 — CID 108767226

IUPACmethyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C19H21NO6/c1-24-14-6-8-15(9-7-14)26-11-3-4-18(22)20-16-10-5-13(12-17(16)21)19(23)25-2/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyKMTZBDGAWAHJDP-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.99
Rot. Bonds8

About methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate

methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate (PubChem CID 108767226) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
PubChem CID108767226
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namemethyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C19H21NO6/c1-24-14-6-8-15(9-7-14)26-11-3-4-18(22)20-16-10-5-13(12-17(16)21)19(23)25-2/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyKMTZBDGAWAHJDP-UHFFFAOYSA-N
XLogP2.99
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-(4-naphthalen-2-yloxybutanoylamino)benzoic acid
CID 108766557
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
4-(4-methoxyphenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 21367956
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-(4-methoxyphenoxy)butanamide
CID 31618396
5-amino-N-(2-hydroxy-4-methoxyphenyl)pentanamide
CID 102695132
methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
CID 108744924
methyl 3-hydroxy-4-[2-(4-methoxyphenoxy)propanoylamino]benzoate
CID 108744888
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate (CID 108767226) is methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate?
The InChIKey is KMTZBDGAWAHJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-14-6-8-15(9-7-14)26-11-3-4-18(22)20-16-10-5-13(12-17(16)21)19(23)25-2/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate?
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate has a molecular weight of 359.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 108767226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).