heptyl 2-[methyl(phenyl)carbamoyl]benzoate

C22H27NO3 — CID 91720801

IUPACheptyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-12-17-26-22(25)20-16-11-10-15-19(20)21(24)23(2)18-13-8-7-9-14-18/h7-11,13-16H,3-6,12,17H2,1-2H3
InChIKeyXIOLHHOMJWLPFE-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.09
Rot. Bonds9

About heptyl 2-[methyl(phenyl)carbamoyl]benzoate

heptyl 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 91720801) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is heptyl 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Nameheptyl 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID91720801
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameheptyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-12-17-26-22(25)20-16-11-10-15-19(20)21(24)23(2)18-13-8-7-9-14-18/h7-11,13-16H,3-6,12,17H2,1-2H3
InChIKeyXIOLHHOMJWLPFE-UHFFFAOYSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.09
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

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
nonyl 2-[ethyl(phenyl)carbamoyl]benzoate
CID 91720156
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 heptyl 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of heptyl 2-[methyl(phenyl)carbamoyl]benzoate (CID 91720801) is heptyl 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for heptyl 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for heptyl 2-[methyl(phenyl)carbamoyl]benzoate is CCCCCCCOC(=O)c1ccccc1C(=O)N(C)c1ccccc1.
What is the InChIKey of heptyl 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is XIOLHHOMJWLPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-4-5-6-12-17-26-22(25)20-16-11-10-15-19(20)21(24)23(2)18-13-8-7-9-14-18/h7-11,13-16H,3-6,12,17H2,1-2H3.
What are the key properties of heptyl 2-[methyl(phenyl)carbamoyl]benzoate?
heptyl 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 353.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 91720801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).