6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide

C26H29ClN2O4 — CID 118514361

IUPAC6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCC1CCCCC1
InChIInChI=1S/C26H29ClN2O4/c27-21-13-10-19(11-14-21)24(30)20-12-15-22-23(17-20)33-26(32)29(22)25(31)28-16-6-2-5-9-18-7-3-1-4-8-18/h10-15,17-18H,1-9,16H2,(H,28,31)
InChIKeyIGKALGHWPUWWEH-UHFFFAOYSA-N
MW468.98 g/mol
LogP6.18
Rot. Bonds8

About 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide

6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide (PubChem CID 118514361) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide
PubChem CID118514361
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCC1CCCCC1
InChIInChI=1S/C26H29ClN2O4/c27-21-13-10-19(11-14-21)24(30)20-12-15-22-23(17-20)33-26(32)29(22)25(31)28-16-6-2-5-9-18-7-3-1-4-8-18/h10-15,17-18H,1-9,16H2,(H,28,31)
InChIKeyIGKALGHWPUWWEH-UHFFFAOYSA-N
XLogP6.18
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide (CID 118514361) is 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide is O=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCC1CCCCC1.
What is the InChIKey of 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The InChIKey is IGKALGHWPUWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-21-13-10-19(11-14-21)24(30)20-12-15-22-23(17-20)33-26(32)29(22)25(31)28-16-6-2-5-9-18-7-3-1-4-8-18/h10-15,17-18H,1-9,16H2,(H,28,31).
What are the key properties of 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide?
6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide has a molecular weight of 468.98 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).