methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate

C36H43F2NO5 — CID 143874984

IUPACmethyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(C)(F)F)cc2)ccc1OCCCC1CCCCC1
InChIInChI=1S/C36H43F2NO5/c1-36(37,38)44-31-21-18-29(19-22-31)30-20-23-33(43-25-11-17-28-14-7-4-8-15-28)32(26-30)39(34(40)35(41)42-2)24-10-9-16-27-12-5-3-6-13-27/h3,5-6,12-13,18-23,26,28H,4,7-11,14-17,24-25H2,1-2H3
InChIKeyJCNAHXPHMIDBLT-UHFFFAOYSA-N
MW607.74 g/mol
LogP8.61
Rot. Bonds14

About methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate

methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate (PubChem CID 143874984) has the molecular formula C36H43F2NO5 and a molecular weight of 607.74 g/mol. Its IUPAC name is methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
PubChem CID143874984
Molecular FormulaC36H43F2NO5
Molecular Weight607.74 g/mol
Exact Mass607.31
IUPAC Namemethyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(C)(F)F)cc2)ccc1OCCCC1CCCCC1
InChIInChI=1S/C36H43F2NO5/c1-36(37,38)44-31-21-18-29(19-22-31)30-20-23-33(43-25-11-17-28-14-7-4-8-15-28)32(26-30)39(34(40)35(41)42-2)24-10-9-16-27-12-5-3-6-13-27/h3,5-6,12-13,18-23,26,28H,4,7-11,14-17,24-25H2,1-2H3
InChIKeyJCNAHXPHMIDBLT-UHFFFAOYSA-N
XLogP8.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-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-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 143874869
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874870
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate (CID 143874984) is methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate is COC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(C)(F)F)cc2)ccc1OCCCC1CCCCC1.
What is the InChIKey of methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The InChIKey is JCNAHXPHMIDBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2NO5/c1-36(37,38)44-31-21-18-29(19-22-31)30-20-23-33(43-25-11-17-28-14-7-4-8-15-28)32(26-30)39(34(40)35(41)42-2)24-10-9-16-27-12-5-3-6-13-27/h3,5-6,12-13,18-23,26,28H,4,7-11,14-17,24-25H2,1-2H3.
What are the key properties of methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate has a molecular weight of 607.74 g/mol, XLogP of 8.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate is sourced from PubChem (CID 143874984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).