methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

C27H26F3NO5 — CID 59821003

IUPACmethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3NO5/c1-26(2,3)19-10-8-18(9-11-19)17-31(24(32)25(33)34-4)20-6-5-7-23(16-20)35-21-12-14-22(15-13-21)36-27(28,29)30/h5-16H,17H2,1-4H3
InChIKeyUTZNEKVYEZZVPA-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.38
Rot. Bonds6

About methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (PubChem CID 59821003) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
PubChem CID59821003
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Namemethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3NO5/c1-26(2,3)19-10-8-18(9-11-19)17-31(24(32)25(33)34-4)20-6-5-7-23(16-20)35-21-12-14-22(15-13-21)36-27(28,29)30/h5-16H,17H2,1-4H3
InChIKeyUTZNEKVYEZZVPA-UHFFFAOYSA-N
XLogP6.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (CID 59821003) is methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is COC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The InChIKey is UTZNEKVYEZZVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-26(2,3)19-10-8-18(9-11-19)17-31(24(32)25(33)34-4)20-6-5-7-23(16-20)35-21-12-14-22(15-13-21)36-27(28,29)30/h5-16H,17H2,1-4H3.
What are the key properties of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate has a molecular weight of 501.50 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is sourced from PubChem (CID 59821003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).