ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate

C21H23Cl2FO3 — CID 12651442

IUPACethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H23Cl2FO3/c1-6-27-20(25)11-14(3)18(24)10-8-13(2)7-9-16-17(22)12-19(26-5)15(4)21(16)23/h7-12H,6H2,1-5H3/b9-7+,13-8+,14-11+,18-10-
InChIKeyVSXATMDFYANSRS-ADOKYTEXSA-N
MW413.32 g/mol
LogP6.63
Rot. Bonds7

About ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 12651442) has the molecular formula C21H23Cl2FO3 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID12651442
Molecular FormulaC21H23Cl2FO3
Molecular Weight413.32 g/mol
Exact Mass412.10
IUPAC Nameethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H23Cl2FO3/c1-6-27-20(25)11-14(3)18(24)10-8-13(2)7-9-16-17(22)12-19(26-5)15(4)21(16)23/h7-12H,6H2,1-5H3/b9-7+,13-8+,14-11+,18-10-
InChIKeyVSXATMDFYANSRS-ADOKYTEXSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 56.63
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,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 12651442) is ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl.
What is the InChIKey of ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is VSXATMDFYANSRS-ADOKYTEXSA-N. The full InChI is InChI=1S/C21H23Cl2FO3/c1-6-27-20(25)11-14(3)18(24)10-8-13(2)7-9-16-17(22)12-19(26-5)15(4)21(16)23/h7-12H,6H2,1-5H3/b9-7+,13-8+,14-11+,18-10-.
What are the key properties of ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 413.32 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12651442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).