(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide

C21H24Cl2FNO2 — CID 20536100

IUPAC(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCCNC(=O)/C=C(C)/C=C/C(F)=C(C)\C=C\c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24Cl2FNO2/c1-6-25-20(26)11-13(2)7-10-18(24)14(3)8-9-16-17(22)12-19(27-5)15(4)21(16)23/h7-12H,6H2,1-5H3,(H,25,26)/b9-8+,10-7+,13-11+,18-14+
InChIKeyCMPBTUAVSIEFJG-DJPUTDNWSA-N
MW412.33 g/mol
LogP6.21
Rot. Bonds7

About (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide (PubChem CID 20536100) has the molecular formula C21H24Cl2FNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide
PubChem CID20536100
Molecular FormulaC21H24Cl2FNO2
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide
SMILESCCNC(=O)/C=C(C)/C=C/C(F)=C(C)\C=C\c1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24Cl2FNO2/c1-6-25-20(26)11-13(2)7-10-18(24)14(3)8-9-16-17(22)12-19(27-5)15(4)21(16)23/h7-12H,6H2,1-5H3,(H,25,26)/b9-8+,10-7+,13-11+,18-14+
InChIKeyCMPBTUAVSIEFJG-DJPUTDNWSA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 56.21
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 (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide with MolForge

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Launch Full Analysis

Related Compounds

9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
CID 54211374
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
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
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
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienal
CID 54083876
ethyl (2E,4Z,6Z,8E)-4,6-difluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 13018667
ethyl (2Z,4E)-2-fluoro-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dienoate
CID 13065012
4-ethyl-2-fluoro-7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54554255

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide?
The IUPAC name of (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) is (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide is CCNC(=O)/C=C(C)/C=C/C(F)=C(C)\C=C\c1c(Cl)cc(OC)c(C)c1Cl.
What is the InChIKey of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide?
The InChIKey is CMPBTUAVSIEFJG-DJPUTDNWSA-N. The full InChI is InChI=1S/C21H24Cl2FNO2/c1-6-25-20(26)11-13(2)7-10-18(24)14(3)8-9-16-17(22)12-19(27-5)15(4)21(16)23/h7-12H,6H2,1-5H3,(H,25,26)/b9-8+,10-7+,13-11+,18-14+.
What are the key properties of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide has a molecular weight of 412.33 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 20536100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).