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

C27H25ClN2O4 — CID 118514378

IUPAC6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1
InChIInChI=1S/C27H25ClN2O4/c1-18(19-8-3-2-4-9-19)7-5-6-16-29-26(32)30-23-15-12-21(17-24(23)34-27(30)33)25(31)20-10-13-22(28)14-11-20/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32)
InChIKeyDUOKEZNYCCXCMX-UHFFFAOYSA-N
MW476.96 g/mol
LogP6.01
Rot. Bonds8

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

6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514378) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514378
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide
SMILESCC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1
InChIInChI=1S/C27H25ClN2O4/c1-18(19-8-3-2-4-9-19)7-5-6-16-29-26(32)30-23-15-12-21(17-24(23)34-27(30)33)25(31)20-10-13-22(28)14-11-20/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32)
InChIKeyDUOKEZNYCCXCMX-UHFFFAOYSA-N
XLogP6.01
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.01
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)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide (CID 118514378) is 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide is CC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1.
What is the InChIKey of 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is DUOKEZNYCCXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-18(19-8-3-2-4-9-19)7-5-6-16-29-26(32)30-23-15-12-21(17-24(23)34-27(30)33)25(31)20-10-13-22(28)14-11-20/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32).
What are the key properties of 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide?
6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).