methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate

C19H21NO4 — CID 2673216

IUPACmethyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21)
InChIKeyPLVCWZSCWXNUDX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.58
Rot. Bonds7

About methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate

methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate (PubChem CID 2673216) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
PubChem CID2673216
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21)
InChIKeyPLVCWZSCWXNUDX-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate (CID 2673216) is methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate is COC(=O)c1ccc(C)c(NC(=O)CCCOc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate?
The InChIKey is PLVCWZSCWXNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14-10-11-15(19(22)23-2)13-17(14)20-18(21)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate?
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate is sourced from PubChem (CID 2673216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).