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

C20H21Cl2FO3 — CID 12788565

IUPACmethyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C20H21Cl2FO3/c1-12(10-19(24)26-5)6-9-17(23)13(2)7-8-15-16(21)11-18(25-4)14(3)20(15)22/h6-11H,1-5H3/b8-7+,9-6+,12-10+,17-13-
InChIKeyNBCIZXSVOKGOLA-OWZIPLGFSA-N
MW399.29 g/mol
LogP6.24
Rot. Bonds6

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

methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 12788565) has the molecular formula C20H21Cl2FO3 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID12788565
Molecular FormulaC20H21Cl2FO3
Molecular Weight399.29 g/mol
Exact Mass398.09
IUPAC Namemethyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C20H21Cl2FO3/c1-12(10-19(24)26-5)6-9-17(23)13(2)7-8-15-16(21)11-18(25-4)14(3)20(15)22/h6-11H,1-5H3/b8-7+,9-6+,12-10+,17-13-
InChIKeyNBCIZXSVOKGOLA-OWZIPLGFSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
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 methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

Ro 12-7554
CID 6438874
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
ethyl (E,Z,E,E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-4-fluoro-3,7-dimethyl-2,4,6,8-nonatetraenoate
CID 12651443
ethyl (2E,4Z,6E,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12651444
methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12960814
methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 12960817
(1E,4E)-1-(2-chlorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
CID 76321550
Ro 12-9933
CID 6438591
(3Z)-5-(4-chlorophenyl)-3-[(4-methoxy-3-methylphenyl)methylidene]furan-2-one
CID 702247
(4-methyl-2-propan-2-ylphenyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 76334536
Clofoctol, trifluoroacetate
CID 91744536
ethyl 2Z,4E-2-fluoro-3-methyl-5-(2,6-dichloro-3-methyl-4-methoxyphenyl)pentadienoate
CID 12788547

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 12788565) is methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl.
What is the InChIKey of methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is NBCIZXSVOKGOLA-OWZIPLGFSA-N. The full InChI is InChI=1S/C20H21Cl2FO3/c1-12(10-19(24)26-5)6-9-17(23)13(2)7-8-15-16(21)11-18(25-4)14(3)20(15)22/h6-11H,1-5H3/b8-7+,9-6+,12-10+,17-13-.
What are the key properties of methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 399.29 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6Z,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12788565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).