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

C21H24ClFO3 — CID 12960817

IUPACmethyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24ClFO3/c1-13(11-20(24)26-6)7-10-18(23)14(2)8-9-17-15(3)12-19(25-5)16(4)21(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,18-14-
InChIKeyQSMDFNPLUDWOEZ-RVADCFLZSA-N
MW378.87 g/mol
LogP5.90
Rot. Bonds6

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

methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 12960817) has the molecular formula C21H24ClFO3 and a molecular weight of 378.87 g/mol. Its IUPAC name is methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID12960817
Molecular FormulaC21H24ClFO3
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Namemethyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24ClFO3/c1-13(11-20(24)26-6)7-10-18(23)14(2)8-9-17-15(3)12-19(25-5)16(4)21(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,18-14-
InChIKeyQSMDFNPLUDWOEZ-RVADCFLZSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.87
LogP ≤ 55.90
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 methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of 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) is methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-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(C)cc(OC)c(C)c1Cl.
What is the InChIKey of methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is QSMDFNPLUDWOEZ-RVADCFLZSA-N. The full InChI is InChI=1S/C21H24ClFO3/c1-13(11-20(24)26-6)7-10-18(23)14(2)8-9-17-15(3)12-19(25-5)16(4)21(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,18-14-.
What are the key properties of methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6Z,8E)-9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 378.87 g/mol, XLogP of 5.90, 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-chloro-4-methoxy-3,6-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12960817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).