ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate

C32H25F5O3 — CID 52920430

IUPACethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1
InChIInChI=1S/C32H25F5O3/c1-2-39-30(38)16-12-23-18-26(40-20-21-7-4-3-5-8-21)13-15-27(23)24-11-14-28(29(19-24)31(33)34)22-9-6-10-25(17-22)32(35,36)37/h3-19,31H,2,20H2,1H3/b16-12+
InChIKeyLVOMTNGGZOEGLD-FOWTUZBSSA-N
MW552.54 g/mol
LogP9.13
Rot. Bonds9

About ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 52920430) has the molecular formula C32H25F5O3 and a molecular weight of 552.54 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
PubChem CID52920430
Molecular FormulaC32H25F5O3
Molecular Weight552.54 g/mol
Exact Mass552.17
IUPAC Nameethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1
InChIInChI=1S/C32H25F5O3/c1-2-39-30(38)16-12-23-18-26(40-20-21-7-4-3-5-8-21)13-15-27(23)24-11-14-28(29(19-24)31(33)34)22-9-6-10-25(17-22)32(35,36)37/h3-19,31H,2,20H2,1H3/b16-12+
InChIKeyLVOMTNGGZOEGLD-FOWTUZBSSA-N
XLogP9.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate 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 (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate (CID 52920430) is ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C(F)F)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is LVOMTNGGZOEGLD-FOWTUZBSSA-N. The full InChI is InChI=1S/C32H25F5O3/c1-2-39-30(38)16-12-23-18-26(40-20-21-7-4-3-5-8-21)13-15-27(23)24-11-14-28(29(19-24)31(33)34)22-9-6-10-25(17-22)32(35,36)37/h3-19,31H,2,20H2,1H3/b16-12+.
What are the key properties of ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 552.54 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3-(difluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 52920430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).