9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C20H22ClFO3 — CID 54259181

IUPAC9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOc1c(Cl)cc(C=CC(C)=C(F)C=CC(C)=CC(=O)O)c(C)c1C
InChIInChI=1S/C20H22ClFO3/c1-12(10-19(23)24)6-9-18(22)13(2)7-8-16-11-17(21)20(25-5)15(4)14(16)3/h6-11H,1-5H3,(H,23,24)
InChIKeyRCGKWUYIZWULLQ-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.81
Rot. Bonds6

About 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid

9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 54259181) has the molecular formula C20H22ClFO3 and a molecular weight of 364.84 g/mol. Its IUPAC name is 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID54259181
Molecular FormulaC20H22ClFO3
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOc1c(Cl)cc(C=CC(C)=C(F)C=CC(C)=CC(=O)O)c(C)c1C
InChIInChI=1S/C20H22ClFO3/c1-12(10-19(23)24)6-9-18(22)13(2)7-8-16-11-17(21)20(25-5)15(4)14(16)3/h6-11H,1-5H3,(H,23,24)
InChIKeyRCGKWUYIZWULLQ-UHFFFAOYSA-N
XLogP5.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
(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)-6-fluoro-3,7-dimethyl-8-oxoocta-2,4,6-trienoic acid
CID 88785463
9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
CID 54211374
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
CID 173458638
(2Z,4E)-5-(2-hydroxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 15150197

Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 54259181) is 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid is COc1c(Cl)cc(C=CC(C)=C(F)C=CC(C)=CC(=O)O)c(C)c1C.
What is the InChIKey of 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is RCGKWUYIZWULLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO3/c1-12(10-19(23)24)6-9-18(22)13(2)7-8-16-11-17(21)20(25-5)15(4)14(16)3/h6-11H,1-5H3,(H,23,24).
What are the key properties of 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 364.84 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-4-methoxy-2,3-dimethylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 54259181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).