nonyl 2-[ethyl(phenyl)carbamoyl]benzoate

C25H33NO3 — CID 91720156

IUPACnonyl 2-[ethyl(phenyl)carbamoyl]benzoate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C25H33NO3/c1-3-5-6-7-8-9-15-20-29-25(28)23-19-14-13-18-22(23)24(27)26(4-2)21-16-11-10-12-17-21/h10-14,16-19H,3-9,15,20H2,1-2H3
InChIKeySSSIHGDYWIQDSM-UHFFFAOYSA-N
MW395.54 g/mol
LogP6.26
Rot. Bonds12

About nonyl 2-[ethyl(phenyl)carbamoyl]benzoate

nonyl 2-[ethyl(phenyl)carbamoyl]benzoate (PubChem CID 91720156) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is nonyl 2-[ethyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namenonyl 2-[ethyl(phenyl)carbamoyl]benzoate
PubChem CID91720156
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Namenonyl 2-[ethyl(phenyl)carbamoyl]benzoate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C25H33NO3/c1-3-5-6-7-8-9-15-20-29-25(28)23-19-14-13-18-22(23)24(27)26(4-2)21-16-11-10-12-17-21/h10-14,16-19H,3-9,15,20H2,1-2H3
InChIKeySSSIHGDYWIQDSM-UHFFFAOYSA-N
XLogP6.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 91720801
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[ethyl(phenyl)carbamoyl]benzoate?
The IUPAC name of nonyl 2-[ethyl(phenyl)carbamoyl]benzoate (CID 91720156) is nonyl 2-[ethyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for nonyl 2-[ethyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for nonyl 2-[ethyl(phenyl)carbamoyl]benzoate is CCCCCCCCCOC(=O)c1ccccc1C(=O)N(CC)c1ccccc1.
What is the InChIKey of nonyl 2-[ethyl(phenyl)carbamoyl]benzoate?
The InChIKey is SSSIHGDYWIQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-3-5-6-7-8-9-15-20-29-25(28)23-19-14-13-18-22(23)24(27)26(4-2)21-16-11-10-12-17-21/h10-14,16-19H,3-9,15,20H2,1-2H3.
What are the key properties of nonyl 2-[ethyl(phenyl)carbamoyl]benzoate?
nonyl 2-[ethyl(phenyl)carbamoyl]benzoate has a molecular weight of 395.54 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[ethyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 91720156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).