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

C21H24ClFO3 — CID 12960814

IUPACmethyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-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(Cl)cc(OC)c(C)c1C
InChIInChI=1S/C21H24ClFO3/c1-13(11-21(24)26-6)7-10-19(23)14(2)8-9-17-15(3)16(4)20(25-5)12-18(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,19-14-
InChIKeyPPSLBNZQPINWKG-UMAVUTBLSA-N
MW378.87 g/mol
LogP5.90
Rot. Bonds6

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

methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 12960814) has the molecular formula C21H24ClFO3 and a molecular weight of 378.87 g/mol. Its IUPAC name is methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID12960814
Molecular FormulaC21H24ClFO3
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Namemethyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-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(Cl)cc(OC)c(C)c1C
InChIInChI=1S/C21H24ClFO3/c1-13(11-21(24)26-6)7-10-19(23)14(2)8-9-17-15(3)16(4)20(25-5)12-18(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,19-14-
InChIKeyPPSLBNZQPINWKG-UMAVUTBLSA-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'}

Analyze methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-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)-3,7-dimethyl-6-fluoro-9-(2,6-dichloro-3-methyl-4-methoxyphenyl)-nonatetraenoate
CID 12788565
methyl (2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018660
methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018663
methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate
CID 88790543
Benzene, 1,1'-oxybis-, monochloro tris(2-methylpropyl) deriv.
CID 171868
(E)-6-(2-chloro-3-fluoro-6-methoxy-4,5-dimethyl-phenyl)-4-methyl-hex-4-enoic Acid
CID 10686776
(E)-6-(6-chloro-2-methoxy-3,4-dimethyl-phenyl)-4-methyl-hex-4-enoic Acid
CID 10780300
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of 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) is methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-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(Cl)cc(OC)c(C)c1C.
What is the InChIKey of methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is PPSLBNZQPINWKG-UMAVUTBLSA-N. The full InChI is InChI=1S/C21H24ClFO3/c1-13(11-21(24)26-6)7-10-19(23)14(2)8-9-17-15(3)16(4)20(25-5)12-18(17)22/h7-12H,1-6H3/b9-8+,10-7+,13-11+,19-14-.
What are the key properties of methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6Z,8E)-9-(6-chloro-4-methoxy-2,3-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-(6-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).