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

C53H48Cl2N4O8 — CID 118514376

IUPAC6-(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
SMILESCC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1.O=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C27H25ClN2O4.C26H23ClN2O4/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;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/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyKYTSJWOAIMRBFX-UHFFFAOYSA-N
MW939.89 g/mol
LogP11.46
Rot. Bonds16

About 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

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 (PubChem CID 118514376) has the molecular formula C53H48Cl2N4O8 and a molecular weight of 939.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID118514376
Molecular FormulaC53H48Cl2N4O8
Molecular Weight939.89 g/mol
Exact Mass938.28
IUPAC Name6-(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
SMILESCC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1.O=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1
InChIInChI=1S/C27H25ClN2O4.C26H23ClN2O4/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;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/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31)
InChIKeyKYTSJWOAIMRBFX-UHFFFAOYSA-N
XLogP11.46
TPSA162.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.89
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US10226452, Example 38
CID 118513817
6-(4-chloro-3-fluorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514373
6-(4-chlorobenzoyl)-N-[5-(4-fluorophenyl)pentyl]-2-oxo-1,3-benzoxazole-3-carboxamide
CID 129279460
6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514346
5-chloro-7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514358
6-(4-chlorobenzoyl)-N-(5-cyclohexylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide
CID 118514361
6-(4-chlorobenzoyl)-N-(5-naphthalen-2-ylpentyl)-2-oxo-1,3-benzoxazole-3-carboxamide
CID 118514367
7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514377
6-(4-chlorobenzoyl)-2-oxo-N-(5-phenylhexyl)-1,3-benzoxazole-3-carboxamide
CID 118514378
6-(4-chlorobenzoyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide;6-[(4-chlorophenyl)-hydroxymethyl]-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118514382
6-(4-chlorobenzoyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide
CID 118514384
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCCNC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21)c1ccccc1.O=C(c1ccc(Cl)cc1)c1cccc2c1oc(=O)n2C(=O)NCCCCCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KYTSJWOAIMRBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4.C26H23ClN2O4/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;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/h2-4,8-15,17-18H,5-7,16H2,1H3,(H,29,32);1,3-4,7-9,11-16H,2,5-6,10,17H2,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 939.89 g/mol, XLogP of 11.46, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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;7-(4-chlorobenzoyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).