ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate

C21H21Cl2F3O3 — CID 13366432

IUPACethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC(F)(F)F)c(C)c1Cl
InChIInChI=1S/C21H21Cl2F3O3/c1-5-28-19(27)11-14(3)8-6-7-13(2)9-10-16-17(22)12-18(15(4)20(16)23)29-21(24,25)26/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+
InChIKeyGDOXOSWNBZWEGQ-OFCLTBKTSA-N
MW449.30 g/mol
LogP7.23
Rot. Bonds7

About ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 13366432) has the molecular formula C21H21Cl2F3O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID13366432
Molecular FormulaC21H21Cl2F3O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC Nameethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC(F)(F)F)c(C)c1Cl
InChIInChI=1S/C21H21Cl2F3O3/c1-5-28-19(27)11-14(3)8-6-7-13(2)9-10-16-17(22)12-18(15(4)20(16)23)29-21(24,25)26/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+
InChIKeyGDOXOSWNBZWEGQ-OFCLTBKTSA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 57.23
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 13366432) is ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC(F)(F)F)c(C)c1Cl.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is GDOXOSWNBZWEGQ-OFCLTBKTSA-N. The full InChI is InChI=1S/C21H21Cl2F3O3/c1-5-28-19(27)11-14(3)8-6-7-13(2)9-10-16-17(22)12-18(15(4)20(16)23)29-21(24,25)26/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 449.30 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-9-[2,6-dichloro-3-methyl-4-(trifluoromethoxy)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 13366432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).