methyl 4-(butylcarbamoyl)-2-hydroxybenzoate

C13H17NO4 — CID 166398992

IUPACmethyl 4-(butylcarbamoyl)-2-hydroxybenzoate
SMILESCCCCNC(=O)c1ccc(C(=O)OC)c(O)c1
InChIInChI=1S/C13H17NO4/c1-3-4-7-14-12(16)9-5-6-10(11(15)8-9)13(17)18-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyBCGKBNPJGARNDI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-(butylcarbamoyl)-2-hydroxybenzoate

methyl 4-(butylcarbamoyl)-2-hydroxybenzoate (PubChem CID 166398992) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-(butylcarbamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(butylcarbamoyl)-2-hydroxybenzoate
PubChem CID166398992
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-(butylcarbamoyl)-2-hydroxybenzoate
SMILESCCCCNC(=O)c1ccc(C(=O)OC)c(O)c1
InChIInChI=1S/C13H17NO4/c1-3-4-7-14-12(16)9-5-6-10(11(15)8-9)13(17)18-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyBCGKBNPJGARNDI-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
4-amino-N-dodecyl-3-hydroxybenzamide
CID 22411110
methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893159
N-(3-butoxypropyl)-3-hydroxy-4-iodobenzamide
CID 104627387
2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
CID 70467136
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylcarbamoyl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(butylcarbamoyl)-2-hydroxybenzoate (CID 166398992) is methyl 4-(butylcarbamoyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(butylcarbamoyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(butylcarbamoyl)-2-hydroxybenzoate is CCCCNC(=O)c1ccc(C(=O)OC)c(O)c1.
What is the InChIKey of methyl 4-(butylcarbamoyl)-2-hydroxybenzoate?
The InChIKey is BCGKBNPJGARNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-7-14-12(16)9-5-6-10(11(15)8-9)13(17)18-2/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-(butylcarbamoyl)-2-hydroxybenzoate?
methyl 4-(butylcarbamoyl)-2-hydroxybenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylcarbamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 166398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).