6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide

C26H22ClFN2O4 — CID 118514373

IUPAC6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)c(F)c1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H22ClFN2O4/c27-20-12-10-18(15-21(20)28)24(31)19-11-13-22-23(16-19)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32)
InChIKeyDCPVNOOXYLEVGY-UHFFFAOYSA-N
MW480.92 g/mol
LogP5.59
Rot. Bonds8

About 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide

6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514373) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514373
Molecular FormulaC26H22ClFN2O4
Molecular Weight480.92 g/mol
Exact Mass480.13
IUPAC Name6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccc(Cl)c(F)c1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C26H22ClFN2O4/c27-20-12-10-18(15-21(20)28)24(31)19-11-13-22-23(16-19)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32)
InChIKeyDCPVNOOXYLEVGY-UHFFFAOYSA-N
XLogP5.59
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 55.59
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-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide (CID 118514373) is 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccc(Cl)c(F)c1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCCc1ccccc1.
What is the InChIKey of 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is DCPVNOOXYLEVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c27-20-12-10-18(15-21(20)28)24(31)19-11-13-22-23(16-19)34-26(33)30(22)25(32)29-14-6-2-5-9-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15-16H,2,5-6,9,14H2,(H,29,32).
What are the key properties of 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide?
6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 480.92 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).