methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C30H32F3NO5 — CID 58008136

IUPACmethyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCCCCOc1ccc(N(CCCCc2ccccc2)C(=O)C(=O)OC)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO5/c1-3-4-20-38-27-18-15-24(21-26(27)23-13-16-25(17-14-23)39-30(31,32)33)34(28(35)29(36)37-2)19-9-8-12-22-10-6-5-7-11-22/h5-7,10-11,13-18,21H,3-4,8-9,12,19-20H2,1-2H3
InChIKeyMHDYEYRIFTWFFX-UHFFFAOYSA-N
MW543.58 g/mol
LogP6.96
Rot. Bonds12

About methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 58008136) has the molecular formula C30H32F3NO5 and a molecular weight of 543.58 g/mol. Its IUPAC name is methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID58008136
Molecular FormulaC30H32F3NO5
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Namemethyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCCCCOc1ccc(N(CCCCc2ccccc2)C(=O)C(=O)OC)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO5/c1-3-4-20-38-27-18-15-24(21-26(27)23-13-16-25(17-14-23)39-30(31,32)33)34(28(35)29(36)37-2)19-9-8-12-22-10-6-5-7-11-22/h5-7,10-11,13-18,21H,3-4,8-9,12,19-20H2,1-2H3
InChIKeyMHDYEYRIFTWFFX-UHFFFAOYSA-N
XLogP6.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.96
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'}

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Related Compounds

methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
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-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 143874869
methyl 2-[2-(3-cyclohexylpropoxy)-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874984
N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008304
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
methyl 2-[2-cycloheptyloxy-5-[4-(1,1-difluoroethoxy)phenyl]-N-(4-phenylbutyl)anilino]-2-oxoacetate
CID 143874975
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
(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-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 58008136) is methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is CCCCOc1ccc(N(CCCCc2ccccc2)C(=O)C(=O)OC)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is MHDYEYRIFTWFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO5/c1-3-4-20-38-27-18-15-24(21-26(27)23-13-16-25(17-14-23)39-30(31,32)33)34(28(35)29(36)37-2)19-9-8-12-22-10-6-5-7-11-22/h5-7,10-11,13-18,21H,3-4,8-9,12,19-20H2,1-2H3.
What are the key properties of methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 543.58 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 58008136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).