ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate

C30H36F3NO5 — CID 143845455

IUPACethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
SMILESC/C=C(OCC)\C(=C/CCC(=O)OCC)c1ccc(C(F)(F)F)cc1CN(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H36F3NO5/c1-5-27(37-7-3)26(15-12-16-28(35)38-8-4)25-18-17-24(30(31,32)33)19-23(25)20-34(6-2)29(36)39-21-22-13-10-9-11-14-22/h5,9-11,13-15,17-19H,6-8,12,16,20-21H2,1-4H3/b26-15-,27-5+
InChIKeyHGZUYQDDQBGXEF-SLGNNWFESA-N
MW547.61 g/mol
LogP7.53
Rot. Bonds13

About ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate

ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate (PubChem CID 143845455) has the molecular formula C30H36F3NO5 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
PubChem CID143845455
Molecular FormulaC30H36F3NO5
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Nameethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
SMILESC/C=C(OCC)\C(=C/CCC(=O)OCC)c1ccc(C(F)(F)F)cc1CN(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H36F3NO5/c1-5-27(37-7-3)26(15-12-16-28(35)38-8-4)25-18-17-24(30(31,32)33)19-23(25)20-34(6-2)29(36)39-21-22-13-10-9-11-14-22/h5,9-11,13-15,17-19H,6-8,12,16,20-21H2,1-4H3/b26-15-,27-5+
InChIKeyHGZUYQDDQBGXEF-SLGNNWFESA-N
XLogP7.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate 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 (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate?
The IUPAC name of ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate (CID 143845455) is ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate.
What is the SMILES notation for ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate?
The canonical SMILES for ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate is C/C=C(OCC)\C(=C/CCC(=O)OCC)c1ccc(C(F)(F)F)cc1CN(CC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate?
The InChIKey is HGZUYQDDQBGXEF-SLGNNWFESA-N. The full InChI is InChI=1S/C30H36F3NO5/c1-5-27(37-7-3)26(15-12-16-28(35)38-8-4)25-18-17-24(30(31,32)33)19-23(25)20-34(6-2)29(36)39-21-22-13-10-9-11-14-22/h5,9-11,13-15,17-19H,6-8,12,16,20-21H2,1-4H3/b26-15-,27-5+.
What are the key properties of ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate?
ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate has a molecular weight of 547.61 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate is sourced from PubChem (CID 143845455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).