N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen

C42H45FN4O6 — CID 145219593

IUPACN-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen
SMILESC=C/C=C(\C=C)CCCCNC(=O)n1c(=O)oc2ccccc21.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.[H][H].[H][H]
InChIInChI=1S/C24H21FN2O3.C18H20N2O3.2H2/c25-20-12-9-18(10-13-20)19-11-14-21-22(16-19)30-24(29)27(21)23(28)26-15-5-4-8-17-6-2-1-3-7-17;1-3-9-14(4-2)10-7-8-13-19-17(21)20-15-11-5-6-12-16(15)23-18(20)22;;/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,28);3-6,9,11-12H,1-2,7-8,10,13H2,(H,19,21);2*1H/b;14-9+;;
InChIKeyAHXCXEICHHZCQX-JIHFSCHTSA-N
MW720.84 g/mol
LogP9.09
Rot. Bonds13

About N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen

N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen (PubChem CID 145219593) has the molecular formula C42H45FN4O6 and a molecular weight of 720.84 g/mol. Its IUPAC name is N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen
PubChem CID145219593
Molecular FormulaC42H45FN4O6
Molecular Weight720.84 g/mol
Exact Mass720.33
IUPAC NameN-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen
SMILESC=C/C=C(\C=C)CCCCNC(=O)n1c(=O)oc2ccccc21.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.[H][H].[H][H]
InChIInChI=1S/C24H21FN2O3.C18H20N2O3.2H2/c25-20-12-9-18(10-13-20)19-11-14-21-22(16-19)30-24(29)27(21)23(28)26-15-5-4-8-17-6-2-1-3-7-17;1-3-9-14(4-2)10-7-8-13-19-17(21)20-15-11-5-6-12-16(15)23-18(20)22;;/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,28);3-6,9,11-12H,1-2,7-8,10,13H2,(H,19,21);2*1H/b;14-9+;;
InChIKeyAHXCXEICHHZCQX-JIHFSCHTSA-N
XLogP9.09
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen with MolForge

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Related Compounds

US10226452, Example 26
CID 118513812
2-Oxo-N-(4-phenylbutyl)-3(2h)-benzoxazolecarboxamide
CID 101913545
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 23
CID 118513793
US10226452, Example 52
CID 118513803
US10226452, Example 3
CID 118513804
US10226452, Example 24
CID 118513805
2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
CID 118513808
2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118513809
2-oxo-N-(3-phenylpropyl)-1,3-benzoxazole-3-carboxamide
CID 118513811
US10226452, Example 47
CID 118513818
US10226452, Example 21
CID 118513827

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen (CID 145219593) is N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen is C=C/C=C(\C=C)CCCCNC(=O)n1c(=O)oc2ccccc21.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21.[H][H].[H][H].
What is the InChIKey of N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen?
The InChIKey is AHXCXEICHHZCQX-JIHFSCHTSA-N. The full InChI is InChI=1S/C24H21FN2O3.C18H20N2O3.2H2/c25-20-12-9-18(10-13-20)19-11-14-21-22(16-19)30-24(29)27(21)23(28)26-15-5-4-8-17-6-2-1-3-7-17;1-3-9-14(4-2)10-7-8-13-19-17(21)20-15-11-5-6-12-16(15)23-18(20)22;;/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,28);3-6,9,11-12H,1-2,7-8,10,13H2,(H,19,21);2*1H/b;14-9+;;.
What are the key properties of N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen?
N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen has a molecular weight of 720.84 g/mol, XLogP of 9.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-ethenylocta-5,7-dienyl]-2-oxo-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 145219593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).