ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate

C31H28FNO6 — CID 54354262

IUPACethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccccc2Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C31H28FNO6/c1-4-37-31(36)30(35)33-24-15-19(2)29(20(3)16-24)39-28-8-6-5-7-27(28)38-25-13-14-26(34)22(18-25)17-21-9-11-23(32)12-10-21/h5-16,18,34H,4,17H2,1-3H3,(H,33,35)
InChIKeyUHZMCSRIOPXGNL-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.83
Rot. Bonds8

About ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 54354262) has the molecular formula C31H28FNO6 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID54354262
Molecular FormulaC31H28FNO6
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Nameethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccccc2Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C31H28FNO6/c1-4-37-31(36)30(35)33-24-15-19(2)29(20(3)16-24)39-28-8-6-5-7-27(28)38-25-13-14-26(34)22(18-25)17-21-9-11-23(32)12-10-21/h5-16,18,34H,4,17H2,1-3H3,(H,33,35)
InChIKeyUHZMCSRIOPXGNL-UHFFFAOYSA-N
XLogP6.83
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate 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-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 54354262) is ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccccc2Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is UHZMCSRIOPXGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO6/c1-4-37-31(36)30(35)33-24-15-19(2)29(20(3)16-24)39-28-8-6-5-7-27(28)38-25-13-14-26(34)22(18-25)17-21-9-11-23(32)12-10-21/h5-16,18,34H,4,17H2,1-3H3,(H,33,35).
What are the key properties of ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 529.56 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 54354262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).