methyl 4-(hexadecylcarbamoyl)benzoate

C25H41NO3 — CID 17178172

IUPACmethyl 4-(hexadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(27)22-17-19-23(20-18-22)25(28)29-2/h17-20H,3-16,21H2,1-2H3,(H,26,27)
InChIKeyBNNOKACOYMYWFC-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.68
Rot. Bonds17

About methyl 4-(hexadecylcarbamoyl)benzoate

methyl 4-(hexadecylcarbamoyl)benzoate (PubChem CID 17178172) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is methyl 4-(hexadecylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(hexadecylcarbamoyl)benzoate
PubChem CID17178172
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Namemethyl 4-(hexadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(27)22-17-19-23(20-18-22)25(28)29-2/h17-20H,3-16,21H2,1-2H3,(H,26,27)
InChIKeyBNNOKACOYMYWFC-UHFFFAOYSA-N
XLogP6.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-methoxy-N-pentylbenzamide
CID 3113360
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
CID 131885807
CID 131885807
N-decyl-4-hydroxybenzamide
CID 15277871
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
N-decyl-4-sulfanylbenzamide
CID 107032455
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-bromo-N-hexadecylbenzamide
CID 54791037

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexadecylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(hexadecylcarbamoyl)benzoate (CID 17178172) is methyl 4-(hexadecylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(hexadecylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(hexadecylcarbamoyl)benzoate is CCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(hexadecylcarbamoyl)benzoate?
The InChIKey is BNNOKACOYMYWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(27)22-17-19-23(20-18-22)25(28)29-2/h17-20H,3-16,21H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-(hexadecylcarbamoyl)benzoate?
methyl 4-(hexadecylcarbamoyl)benzoate has a molecular weight of 403.61 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexadecylcarbamoyl)benzoate is sourced from PubChem (CID 17178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).