ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate

C33H40F3NO4 — CID 58008131

IUPACethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate
SMILESCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CN(CC(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40F3NO4/c1-6-8-9-20-40-30-21-25(24-12-18-29(19-13-24)41-33(34,35)36)10-11-26(30)22-37(23-31(38)39-7-2)28-16-14-27(15-17-28)32(3,4)5/h10-19,21H,6-9,20,22-23H2,1-5H3
InChIKeyOKFVIBLVBASSHX-UHFFFAOYSA-N
MW571.68 g/mol
LogP8.69
Rot. Bonds13

About ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate

ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate (PubChem CID 58008131) has the molecular formula C33H40F3NO4 and a molecular weight of 571.68 g/mol. Its IUPAC name is ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate
PubChem CID58008131
Molecular FormulaC33H40F3NO4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Nameethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate
SMILESCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CN(CC(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40F3NO4/c1-6-8-9-20-40-30-21-25(24-12-18-29(19-13-24)41-33(34,35)36)10-11-26(30)22-37(23-31(38)39-7-2)28-16-14-27(15-17-28)32(3,4)5/h10-19,21H,6-9,20,22-23H2,1-5H3
InChIKeyOKFVIBLVBASSHX-UHFFFAOYSA-N
XLogP8.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate (CID 58008131) is ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate is CCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CN(CC(=O)OCC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate?
The InChIKey is OKFVIBLVBASSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3NO4/c1-6-8-9-20-40-30-21-25(24-12-18-29(19-13-24)41-33(34,35)36)10-11-26(30)22-37(23-31(38)39-7-2)28-16-14-27(15-17-28)32(3,4)5/h10-19,21H,6-9,20,22-23H2,1-5H3.
What are the key properties of ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate?
ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate has a molecular weight of 571.68 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-tert-butyl-N-[[2-pentoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]anilino]acetate is sourced from PubChem (CID 58008131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).