4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid

C19H21NO6 — CID 45428095

IUPAC4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
SMILESCOc1cc(NC(=O)CCCOc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)15(12-17(16)25-2)20-18(21)9-6-10-26-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLZGPGYJLCWTZPY-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.20
Rot. Bonds9

About 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid

4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid (PubChem CID 45428095) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
PubChem CID45428095
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
SMILESCOc1cc(NC(=O)CCCOc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)15(12-17(16)25-2)20-18(21)9-6-10-26-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLZGPGYJLCWTZPY-UHFFFAOYSA-N
XLogP3.20
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 7917719
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
CID 8801684
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
N-(2-methoxyphenyl)-4-(3-methylphenoxy)butanamide
CID 19173646
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361
N-(2,5-diethoxyphenyl)-4-phenoxybutanamide
CID 31526572
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-phenoxybutanamide
CID 4813371
N-[2,5-dimethoxy-4-[4-(4-propylphenoxy)butanoylamino]phenyl]benzamide
CID 19191483
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
N,N'-bis[2-(2-phenoxyethoxy)phenyl]pentanediamide
CID 17131186

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid (CID 45428095) is 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid is COc1cc(NC(=O)CCCOc2ccccc2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid?
The InChIKey is LZGPGYJLCWTZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)15(12-17(16)25-2)20-18(21)9-6-10-26-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid?
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid is sourced from PubChem (CID 45428095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).