N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide

C47H48F2N4O7 — CID 118514380

IUPACN-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.CCCCOCCCNC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C26H25FN2O3.C21H23FN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)28-25(30)29-23-16-13-21(17-24(23)32-26(29)31)20-11-14-22(27)15-12-20;1-2-3-12-27-13-4-11-23-20(25)24-18-10-7-16(14-19(18)28-21(24)26)15-5-8-17(22)9-6-15/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,28,30);5-10,14H,2-4,11-13H2,1H3,(H,23,25)
InChIKeyPASHUWWZYKEPLJ-UHFFFAOYSA-N
MW818.92 g/mol
LogP9.92
Rot. Bonds15

About N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide

N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide (PubChem CID 118514380) has the molecular formula C47H48F2N4O7 and a molecular weight of 818.92 g/mol. Its IUPAC name is N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide
PubChem CID118514380
Molecular FormulaC47H48F2N4O7
Molecular Weight818.92 g/mol
Exact Mass818.35
IUPAC NameN-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide
SMILESCC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.CCCCOCCCNC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C26H25FN2O3.C21H23FN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)28-25(30)29-23-16-13-21(17-24(23)32-26(29)31)20-11-14-22(27)15-12-20;1-2-3-12-27-13-4-11-23-20(25)24-18-10-7-16(14-19(18)28-21(24)26)15-5-8-17(22)9-6-15/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,28,30);5-10,14H,2-4,11-13H2,1H3,(H,23,25)
InChIKeyPASHUWWZYKEPLJ-UHFFFAOYSA-N
XLogP9.92
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide (CID 118514380) is N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide is CC(CCCCc1ccccc1)NC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.CCCCOCCCNC(=O)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is PASHUWWZYKEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3.C21H23FN2O4/c1-18(7-5-6-10-19-8-3-2-4-9-19)28-25(30)29-23-16-13-21(17-24(23)32-26(29)31)20-11-14-22(27)15-12-20;1-2-3-12-27-13-4-11-23-20(25)24-18-10-7-16(14-19(18)28-21(24)26)15-5-8-17(22)9-6-15/h2-4,8-9,11-18H,5-7,10H2,1H3,(H,28,30);5-10,14H,2-4,11-13H2,1H3,(H,23,25).
What are the key properties of N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide?
N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 818.92 g/mol, XLogP of 9.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-6-(4-fluorophenyl)-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(6-phenylhexan-2-yl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 118514380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).