methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C37H44F3NO5 — CID 143874869

IUPACmethyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCCC1CCC(Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N(CCCCc2ccccc2)C(=O)C(=O)OC)CCC(C)C1
InChIInChI=1S/C37H44F3NO5/c1-4-27-14-19-31(18-13-26(2)24-27)45-34-22-17-30(29-15-20-32(21-16-29)46-37(38,39)40)25-33(34)41(35(42)36(43)44-3)23-9-8-12-28-10-6-5-7-11-28/h5-7,10-11,15-17,20-22,25-27,31H,4,8-9,12-14,18-19,23-24H2,1-3H3
InChIKeyPVBAZWHDMGYEKY-UHFFFAOYSA-N
MW639.76 g/mol
LogP9.15
Rot. Bonds11

About methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 143874869) has the molecular formula C37H44F3NO5 and a molecular weight of 639.76 g/mol. Its IUPAC name is methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID143874869
Molecular FormulaC37H44F3NO5
Molecular Weight639.76 g/mol
Exact Mass639.32
IUPAC Namemethyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCCC1CCC(Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N(CCCCc2ccccc2)C(=O)C(=O)OC)CCC(C)C1
InChIInChI=1S/C37H44F3NO5/c1-4-27-14-19-31(18-13-26(2)24-27)45-34-22-17-30(29-15-20-32(21-16-29)46-37(38,39)40)25-33(34)41(35(42)36(43)44-3)23-9-8-12-28-10-6-5-7-11-28/h5-7,10-11,15-17,20-22,25-27,31H,4,8-9,12-14,18-19,23-24H2,1-3H3
InChIKeyPVBAZWHDMGYEKY-UHFFFAOYSA-N
XLogP9.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 59.15
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-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]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-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874984
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
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
N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008304
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 143874869) is methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is CCC1CCC(Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2N(CCCCc2ccccc2)C(=O)C(=O)OC)CCC(C)C1.
What is the InChIKey of methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is PVBAZWHDMGYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3NO5/c1-4-27-14-19-31(18-13-26(2)24-27)45-34-22-17-30(29-15-20-32(21-16-29)46-37(38,39)40)25-33(34)41(35(42)36(43)44-3)23-9-8-12-28-10-6-5-7-11-28/h5-7,10-11,15-17,20-22,25-27,31H,4,8-9,12-14,18-19,23-24H2,1-3H3.
What are the key properties of methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 639.76 g/mol, XLogP of 9.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 143874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).