hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate

C20H22ClNO3 — CID 91737156

IUPAChexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO3/c1-2-3-4-7-13-25-20(24)16-10-8-9-15(14-16)19(23)22-18-12-6-5-11-17(18)21/h5-6,8-12,14H,2-4,7,13H2,1H3,(H,22,23)
InChIKeyCTRWIWVPKFVJRK-UHFFFAOYSA-N
MW359.85 g/mol
LogP5.33
Rot. Bonds8

About hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate

hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate (PubChem CID 91737156) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namehexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
PubChem CID91737156
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namehexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO3/c1-2-3-4-7-13-25-20(24)16-10-8-9-15(14-16)19(23)22-18-12-6-5-11-17(18)21/h5-6,8-12,14H,2-4,7,13H2,1H3,(H,22,23)
InChIKeyCTRWIWVPKFVJRK-UHFFFAOYSA-N
XLogP5.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.33
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

nonyl 3-[(2-fluorophenyl)carbamoyl]benzoate
CID 91740457
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91733769
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
octyl 3-chlorobenzoate
CID 527808
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
heptyl 2-(2-chloroanilino)-2-oxoacetate
CID 6420862
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The IUPAC name of hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate (CID 91737156) is hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate.
What is the SMILES notation for hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The canonical SMILES for hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate is CCCCCCOC(=O)c1cccc(C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
The InChIKey is CTRWIWVPKFVJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-3-4-7-13-25-20(24)16-10-8-9-15(14-16)19(23)22-18-12-6-5-11-17(18)21/h5-6,8-12,14H,2-4,7,13H2,1H3,(H,22,23).
What are the key properties of hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate?
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate has a molecular weight of 359.85 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate is sourced from PubChem (CID 91737156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).