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

C53H50Cl2N4O8 — CID 118514382

IUPAC6-(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
SMILESCC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21.O=C(NCCCCCc1ccccc1)n1c(=O)oc2cc(C(O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C27H25ClN2O4.C26H25ClN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)29-26(32)30-23-16-13-21(17-24(23)34-27(30)33)25(31)20-11-14-22(28)15-12-20;27-21-13-10-19(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/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,29,32);1,3-4,7-8,10-15,17,24,30H,2,5-6,9,16H2,(H,28,31)
InChIKeyYHVYFSNVBREAQV-UHFFFAOYSA-N
MW941.91 g/mol
LogP11.14
Rot. Bonds16

About 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

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 (PubChem CID 118514382) has the molecular formula C53H50Cl2N4O8 and a molecular weight of 941.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID118514382
Molecular FormulaC53H50Cl2N4O8
Molecular Weight941.91 g/mol
Exact Mass940.30
IUPAC Name6-(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
SMILESCC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21.O=C(NCCCCCc1ccccc1)n1c(=O)oc2cc(C(O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C27H25ClN2O4.C26H25ClN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)29-26(32)30-23-16-13-21(17-24(23)34-27(30)33)25(31)20-11-14-22(28)15-12-20;27-21-13-10-19(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/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,29,32);1,3-4,7-8,10-15,17,24,30H,2,5-6,9,16H2,(H,28,31)
InChIKeyYHVYFSNVBREAQV-UHFFFAOYSA-N
XLogP11.14
TPSA165.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.91
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21.O=C(NCCCCCc1ccccc1)n1c(=O)oc2cc(C(O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is YHVYFSNVBREAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4.C26H25ClN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)29-26(32)30-23-16-13-21(17-24(23)34-27(30)33)25(31)20-11-14-22(28)15-12-20;27-21-13-10-19(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/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,29,32);1,3-4,7-8,10-15,17,24,30H,2,5-6,9,16H2,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 941.91 g/mol, XLogP of 11.14, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118514382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).