2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate

C42H57F2NO4 — CID 143874870

IUPAC2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate
SMILESCC(C)CCC(C)(F)F.CCCCCCOc1cc(-c2ccc(C3CCC3)cc2)ccc1N(CCCCc1ccccc1)C(=O)C(=O)OC
InChIInChI=1S/C35H43NO4.C7H14F2/c1-3-4-5-11-25-40-33-26-31(30-20-18-29(19-21-30)28-16-12-17-28)22-23-32(33)36(34(37)35(38)39-2)24-10-9-15-27-13-7-6-8-14-27;1-6(2)4-5-7(3,8)9/h6-8,13-14,18-23,26,28H,3-5,9-12,15-17,24-25H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyMLVHTOQYLWLTQR-UHFFFAOYSA-N
MW677.92 g/mol
LogP11.19
Rot. Bonds17

About 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate

2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate (PubChem CID 143874870) has the molecular formula C42H57F2NO4 and a molecular weight of 677.92 g/mol. Its IUPAC name is 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Name2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate
PubChem CID143874870
Molecular FormulaC42H57F2NO4
Molecular Weight677.92 g/mol
Exact Mass677.43
IUPAC Name2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate
SMILESCC(C)CCC(C)(F)F.CCCCCCOc1cc(-c2ccc(C3CCC3)cc2)ccc1N(CCCCc1ccccc1)C(=O)C(=O)OC
InChIInChI=1S/C35H43NO4.C7H14F2/c1-3-4-5-11-25-40-33-26-31(30-20-18-29(19-21-30)28-16-12-17-28)22-23-32(33)36(34(37)35(38)39-2)24-10-9-15-27-13-7-6-8-14-27;1-6(2)4-5-7(3,8)9/h6-8,13-14,18-23,26,28H,3-5,9-12,15-17,24-25H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyMLVHTOQYLWLTQR-UHFFFAOYSA-N
XLogP11.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874975
methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874984
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 143874869
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
4-(4-cyclohexylphenyl)-2-fluoro-1-pentoxybenzene
CID 173349754
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The IUPAC name of 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate (CID 143874870) is 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate.
What is the SMILES notation for 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The canonical SMILES for 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate is CC(C)CCC(C)(F)F.CCCCCCOc1cc(-c2ccc(C3CCC3)cc2)ccc1N(CCCCc1ccccc1)C(=O)C(=O)OC.
What is the InChIKey of 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The InChIKey is MLVHTOQYLWLTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4.C7H14F2/c1-3-4-5-11-25-40-33-26-31(30-20-18-29(19-21-30)28-16-12-17-28)22-23-32(33)36(34(37)35(38)39-2)24-10-9-15-27-13-7-6-8-14-27;1-6(2)4-5-7(3,8)9/h6-8,13-14,18-23,26,28H,3-5,9-12,15-17,24-25H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate?
2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate has a molecular weight of 677.92 g/mol, XLogP of 11.19, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate is sourced from PubChem (CID 143874870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).