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

C52H51FN4O7 — CID 118514372

IUPAC7-(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
SMILESCOc1ccc(-c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1.O=C(NCCCCCCc1ccccc1)n1c(=O)oc2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C26H25FN2O3.C26H26N2O4/c27-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(31)29(23)25(30)28-18-7-2-1-4-9-19-10-5-3-6-11-19;1-31-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(30)28(23)25(29)27-18-7-3-6-11-19-9-4-2-5-10-19/h3,5-6,8,10-17H,1-2,4,7,9,18H2,(H,28,30);2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,27,29)
InChIKeyBOPMXCWPTYCVJH-UHFFFAOYSA-N
MW863.00 g/mol
LogP11.00
Rot. Bonds16

About 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

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 (PubChem CID 118514372) has the molecular formula C52H51FN4O7 and a molecular weight of 863.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID118514372
Molecular FormulaC52H51FN4O7
Molecular Weight863.00 g/mol
Exact Mass862.37
IUPAC Name7-(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
SMILESCOc1ccc(-c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1.O=C(NCCCCCCc1ccccc1)n1c(=O)oc2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C26H25FN2O3.C26H26N2O4/c27-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(31)29(23)25(30)28-18-7-2-1-4-9-19-10-5-3-6-11-19;1-31-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(30)28(23)25(29)27-18-7-3-6-11-19-9-4-2-5-10-19/h3,5-6,8,10-17H,1-2,4,7,9,18H2,(H,28,30);2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,27,29)
InChIKeyBOPMXCWPTYCVJH-UHFFFAOYSA-N
XLogP11.00
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cccc3c2oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1.O=C(NCCCCCCc1ccccc1)n1c(=O)oc2c(-c3ccc(F)cc3)cccc21.
What is the InChIKey of 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?
The InChIKey is BOPMXCWPTYCVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3.C26H26N2O4/c27-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(31)29(23)25(30)28-18-7-2-1-4-9-19-10-5-3-6-11-19;1-31-21-16-14-20(15-17-21)22-12-8-13-23-24(22)32-26(30)28(23)25(29)27-18-7-3-6-11-19-9-4-2-5-10-19/h3,5-6,8,10-17H,1-2,4,7,9,18H2,(H,28,30);2,4-5,8-10,12-17H,3,6-7,11,18H2,1H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 863.00 g/mol, XLogP of 11.00, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118514372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).