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

C34H39F2NO5 — CID 143874975

IUPACmethyl 2-[2-cycloheptyloxy-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)ccc1OC1CCCCCC1
InChIInChI=1S/C34H39F2NO5/c1-34(35,36)42-29-20-17-26(18-21-29)27-19-22-31(41-28-15-8-3-4-9-16-28)30(24-27)37(32(38)33(39)40-2)23-11-10-14-25-12-6-5-7-13-25/h5-7,12-13,17-22,24,28H,3-4,8-11,14-16,23H2,1-2H3
InChIKeyHKRXLGSOIRHOSE-UHFFFAOYSA-N
MW579.68 g/mol
LogP7.98
Rot. Bonds11

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

methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate (PubChem CID 143874975) has the molecular formula C34H39F2NO5 and a molecular weight of 579.68 g/mol. Its IUPAC name is methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
PubChem CID143874975
Molecular FormulaC34H39F2NO5
Molecular Weight579.68 g/mol
Exact Mass579.28
IUPAC Namemethyl 2-[2-cycloheptyloxy-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)ccc1OC1CCCCCC1
InChIInChI=1S/C34H39F2NO5/c1-34(35,36)42-29-20-17-26(18-21-29)27-19-22-31(41-28-15-8-3-4-9-16-28)30(24-27)37(32(38)33(39)40-2)23-11-10-14-25-12-6-5-7-13-25/h5-7,12-13,17-22,24,28H,3-4,8-11,14-16,23H2,1-2H3
InChIKeyHKRXLGSOIRHOSE-UHFFFAOYSA-N
XLogP7.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 57.98
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-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874984
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 143874869
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-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
2,2-difluoro-5-methylhexane;methyl 2-[4-(4-cyclobutylphenyl)-2-hexoxy-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874870
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate (CID 143874975) is methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-cycloheptyloxy-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)ccc1OC1CCCCCC1.
What is the InChIKey of methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
The InChIKey is HKRXLGSOIRHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2NO5/c1-34(35,36)42-29-20-17-26(18-21-29)27-19-22-31(41-28-15-8-3-4-9-16-28)30(24-27)37(32(38)33(39)40-2)23-11-10-14-25-12-6-5-7-13-25/h5-7,12-13,17-22,24,28H,3-4,8-11,14-16,23H2,1-2H3.
What are the key properties of methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate?
methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate has a molecular weight of 579.68 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate is sourced from PubChem (CID 143874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).