ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate

C23H27F3O3 — CID 54392355

IUPACethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C)C(F)(F)F
InChIInChI=1S/C23H27F3O3/c1-7-29-22(27)14-19(23(24,25)26)10-8-9-15(2)11-12-20-16(3)13-21(28-6)18(5)17(20)4/h8-14H,7H2,1-6H3
InChIKeyVHNQLCQQTDCJBC-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.19
Rot. Bonds7

About ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate

ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate (PubChem CID 54392355) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
PubChem CID54392355
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nameethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C)C(F)(F)F
InChIInChI=1S/C23H27F3O3/c1-7-29-22(27)14-19(23(24,25)26)10-8-9-15(2)11-12-20-16(3)13-21(28-6)18(5)17(20)4/h8-14H,7H2,1-6H3
InChIKeyVHNQLCQQTDCJBC-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.19
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'}

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Related Compounds

7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 123445955
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
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
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate (CID 54392355) is ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate is CCOC(=O)C=C(C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C)C(F)(F)F.
What is the InChIKey of ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate?
The InChIKey is VHNQLCQQTDCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-7-29-22(27)14-19(23(24,25)26)10-8-9-15(2)11-12-20-16(3)13-21(28-6)18(5)17(20)4/h8-14H,7H2,1-6H3.
What are the key properties of ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate?
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate has a molecular weight of 408.46 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 54392355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).