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

C21H24Cl2O3 — CID 162309612

IUPACethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)C=Cc1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24Cl2O3/c1-6-26-20(24)12-15(3)9-7-8-14(2)10-11-17-18(22)13-19(25-5)16(4)21(17)23/h7-13H,6H2,1-5H3/b9-7+,11-10?,14-8?,15-12+
InChIKeyDQJPDLNVSUAFON-NSJODCKMSA-N
MW395.33 g/mol
LogP6.34
Rot. Bonds7

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

ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 162309612) has the molecular formula C21H24Cl2O3 and a molecular weight of 395.33 g/mol. Its IUPAC name is ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID162309612
Molecular FormulaC21H24Cl2O3
Molecular Weight395.33 g/mol
Exact Mass394.11
IUPAC Nameethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)C=Cc1c(Cl)cc(OC)c(C)c1Cl
InChIInChI=1S/C21H24Cl2O3/c1-6-26-20(24)12-15(3)9-7-8-14(2)10-11-17-18(22)13-19(25-5)16(4)21(17)23/h7-13H,6H2,1-5H3/b9-7+,11-10?,14-8?,15-12+
InChIKeyDQJPDLNVSUAFON-NSJODCKMSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 56.34
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 ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54492726
9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
CID 54211374
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 162309612) is ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)C=Cc1c(Cl)cc(OC)c(C)c1Cl.
What is the InChIKey of ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is DQJPDLNVSUAFON-NSJODCKMSA-N. The full InChI is InChI=1S/C21H24Cl2O3/c1-6-26-20(24)12-15(3)9-7-8-14(2)10-11-17-18(22)13-19(25-5)16(4)21(17)23/h7-13H,6H2,1-5H3/b9-7+,11-10?,14-8?,15-12+.
What are the key properties of ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 395.33 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 162309612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).