7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide

C81H80F2N6O11 — CID 118514385

IUPAC7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCC(C)(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.COc1ccc(-c2cccc3c2oc(=O)n3C(=O)NC(C)(C)CCCCc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C28H30N2O4.C27H27FN2O3.C26H23FN2O4/c1-28(2,19-8-7-12-20-10-5-4-6-11-20)29-26(31)30-24-14-9-13-23(25(24)34-27(30)32)21-15-17-22(33-3)18-16-21;1-27(2,17-7-6-10-19-8-4-3-5-9-19)29-25(31)30-23-16-13-21(18-24(23)33-26(30)32)20-11-14-22(28)15-12-20;27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h4-6,9-11,13-18H,7-8,12,19H2,1-3H3,(H,29,31);3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3,(H,29,31);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyVHYGDSSUJRZNNL-UHFFFAOYSA-N
MW1351.56 g/mol
LogP17.10
Rot. Bonds23

About 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide

7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide (PubChem CID 118514385) has the molecular formula C81H80F2N6O11 and a molecular weight of 1351.56 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide
PubChem CID118514385
Molecular FormulaC81H80F2N6O11
Molecular Weight1351.56 g/mol
Exact Mass1350.59
IUPAC Name7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide
SMILESCC(C)(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.COc1ccc(-c2cccc3c2oc(=O)n3C(=O)NC(C)(C)CCCCc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C28H30N2O4.C27H27FN2O3.C26H23FN2O4/c1-28(2,19-8-7-12-20-10-5-4-6-11-20)29-26(31)30-24-14-9-13-23(25(24)34-27(30)32)21-15-17-22(33-3)18-16-21;1-27(2,17-7-6-10-19-8-4-3-5-9-19)29-25(31)30-23-16-13-21(18-24(23)33-26(30)32)20-11-14-22(28)15-12-20;27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h4-6,9-11,13-18H,7-8,12,19H2,1-3H3,(H,29,31);3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3,(H,29,31);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyVHYGDSSUJRZNNL-UHFFFAOYSA-N
XLogP17.10
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.56
LogP ≤ 517.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide with MolForge

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Related Compounds

US10213416, Example 9
CID 118514386
N-[5-(4-fluorophenyl)pentyl]-6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazole-3-carboxamide
CID 129279474
7-(4-methoxybenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514355
7-(4-fluorophenyl)-2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514372
6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide;7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514376
6-[(E)-2-cyclohexylethenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(4-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;2-oxo-N-(4-phenylbutyl)-6-[(E)-2-phenylethenyl]-1,3-benzoxazole-3-carboxamide;2-oxo-N-(4-phenylbutyl)-6-(2-phenylethyl)-1,3-benzoxazole-3-carboxamide;2-oxo-4-phenyl-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;2-oxo-6-phenyl-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;2-oxo-7-phenyl-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 161446825
2-tert-butyl-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)pyrrolidine-1-carboxamide;[4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butyl]carbamic acid
CID 175287262

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide (CID 118514385) is 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide is CC(C)(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.COc1ccc(-c2cccc3c2oc(=O)n3C(=O)NC(C)(C)CCCCc2ccccc2)cc1.O=C(c1ccc(F)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1.
What is the InChIKey of 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide?
The InChIKey is VHYGDSSUJRZNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4.C27H27FN2O3.C26H23FN2O4/c1-28(2,19-8-7-12-20-10-5-4-6-11-20)29-26(31)30-24-14-9-13-23(25(24)34-27(30)32)21-15-17-22(33-3)18-16-21;1-27(2,17-7-6-10-19-8-4-3-5-9-19)29-25(31)30-23-16-13-21(18-24(23)33-26(30)32)20-11-14-22(28)15-12-20;27-20-15-13-19(14-16-20)23(30)21-11-7-12-22-24(21)33-26(32)29(22)25(31)28-17-6-2-5-10-18-8-3-1-4-9-18/h4-6,9-11,13-18H,7-8,12,19H2,1-3H3,(H,29,31);3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3,(H,29,31);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31).
What are the key properties of 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide?
7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide has a molecular weight of 1351.56 g/mol, XLogP of 17.10, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide;7-(4-methoxyphenyl)-N-(2-methyl-6-phenylhexan-2-yl)-2-oxo-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).