ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C23H28F2O3 — CID 13018667

IUPACethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C23H28F2O3/c1-8-28-23(26)12-16(4)21(25)13-20(24)14(2)9-10-19-15(3)11-22(27-7)18(6)17(19)5/h9-13H,8H2,1-7H3/b10-9+,16-12+,20-14-,21-13-
InChIKeyAQXNILFIYOYSHI-BAQCHRHCSA-N
MW390.47 g/mol
LogP6.24
Rot. Bonds7

About ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 13018667) has the molecular formula C23H28F2O3 and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID13018667
Molecular FormulaC23H28F2O3
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Nameethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C23H28F2O3/c1-8-28-23(26)12-16(4)21(25)13-20(24)14(2)9-10-19-15(3)11-22(27-7)18(6)17(19)5/h9-13H,8H2,1-7H3/b10-9+,16-12+,20-14-,21-13-
InChIKeyAQXNILFIYOYSHI-BAQCHRHCSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
(E)-2-fluoro-3-(4-methoxy-2,3,6-trimethylphenyl)prop-2-enoic acid
CID 20508469
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 13018667) is ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C(F)=C/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is AQXNILFIYOYSHI-BAQCHRHCSA-N. The full InChI is InChI=1S/C23H28F2O3/c1-8-28-23(26)12-16(4)21(25)13-20(24)14(2)9-10-19-15(3)11-22(27-7)18(6)17(19)5/h9-13H,8H2,1-7H3/b10-9+,16-12+,20-14-,21-13-.
What are the key properties of ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 390.47 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 13018667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).