9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal

C19H19Cl2FO2 — CID 54211374

IUPAC9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
SMILESCOc1cc(Cl)c(C=CC(C)=C(F)C=CC(C)=CC=O)c(Cl)c1C
InChIInChI=1S/C19H19Cl2FO2/c1-12(9-10-23)5-8-17(22)13(2)6-7-15-16(20)11-18(24-4)14(3)19(15)21/h5-11H,1-4H3
InChIKeyPWEJNJHQGCORMY-UHFFFAOYSA-N
MW369.26 g/mol
LogP6.27
Rot. Bonds6

About 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal

9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal (PubChem CID 54211374) has the molecular formula C19H19Cl2FO2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
PubChem CID54211374
Molecular FormulaC19H19Cl2FO2
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
SMILESCOc1cc(Cl)c(C=CC(C)=C(F)C=CC(C)=CC=O)c(Cl)c1C
InChIInChI=1S/C19H19Cl2FO2/c1-12(9-10-23)5-8-17(22)13(2)6-7-15-16(20)11-18(24-4)14(3)19(15)21/h5-11H,1-4H3
InChIKeyPWEJNJHQGCORMY-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 20536100
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54259181
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 23235045
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal?
The IUPAC name of 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal (CID 54211374) is 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal.
What is the SMILES notation for 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal?
The canonical SMILES for 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal is COc1cc(Cl)c(C=CC(C)=C(F)C=CC(C)=CC=O)c(Cl)c1C.
What is the InChIKey of 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal?
The InChIKey is PWEJNJHQGCORMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FO2/c1-12(9-10-23)5-8-17(22)13(2)6-7-15-16(20)11-18(24-4)14(3)19(15)21/h5-11H,1-4H3.
What are the key properties of 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal?
9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal has a molecular weight of 369.26 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal is sourced from PubChem (CID 54211374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).