methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

C32H28F3NO5 — CID 58008071

IUPACmethyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCOC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccccc1
InChIInChI=1S/C32H28F3NO5/c1-39-31(38)30(37)36(21-9-8-12-23-10-4-2-5-11-23)28-22-25(17-20-29(28)40-26-13-6-3-7-14-26)24-15-18-27(19-16-24)41-32(33,34)35/h2-7,10-11,13-20,22H,8-9,12,21H2,1H3
InChIKeyRHLAVXNISQDWDG-UHFFFAOYSA-N
MW563.57 g/mol
LogP7.57
Rot. Bonds10

About methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 58008071) has the molecular formula C32H28F3NO5 and a molecular weight of 563.57 g/mol. Its IUPAC name is methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
PubChem CID58008071
Molecular FormulaC32H28F3NO5
Molecular Weight563.57 g/mol
Exact Mass563.19
IUPAC Namemethyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCOC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccccc1
InChIInChI=1S/C32H28F3NO5/c1-39-31(38)30(37)36(21-9-8-12-23-10-4-2-5-11-23)28-22-25(17-20-29(28)40-26-13-6-3-7-14-26)24-15-18-27(19-16-24)41-32(33,34)35/h2-7,10-11,13-20,22H,8-9,12,21H2,1H3
InChIKeyRHLAVXNISQDWDG-UHFFFAOYSA-N
XLogP7.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 57.57
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-[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-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
methyl 2-[2-(4-ethyl-6-methylcyclooctyl)oxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 143874869
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-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
(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
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The IUPAC name of methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (CID 58008071) is methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.
What is the SMILES notation for methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The canonical SMILES for methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is COC(=O)C(=O)N(CCCCc1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccccc1.
What is the InChIKey of methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The InChIKey is RHLAVXNISQDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO5/c1-39-31(38)30(37)36(21-9-8-12-23-10-4-2-5-11-23)28-22-25(17-20-29(28)40-26-13-6-3-7-14-26)24-15-18-27(19-16-24)41-32(33,34)35/h2-7,10-11,13-20,22H,8-9,12,21H2,1H3.
What are the key properties of methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 563.57 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 58008071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).