ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C22H27ClO3 — CID 54306850

IUPACethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(Cl)cc(OC)c(C)c1C
InChIInChI=1S/C22H27ClO3/c1-7-26-22(24)13-16(3)10-8-9-15(2)11-12-19-17(4)18(5)21(25-6)14-20(19)23/h8-14H,7H2,1-6H3
InChIKeySIDFZYPSANCZHR-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.99
Rot. Bonds7

About ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 54306850) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID54306850
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Nameethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(Cl)cc(OC)c(C)c1C
InChIInChI=1S/C22H27ClO3/c1-7-26-22(24)13-16(3)10-8-9-15(2)11-12-19-17(4)18(5)21(25-6)14-20(19)23/h8-14H,7H2,1-6H3
InChIKeySIDFZYPSANCZHR-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.99
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'}

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Related Compounds

ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
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-(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
[(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
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19866336
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 54306850) is ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(Cl)cc(OC)c(C)c1C.
What is the InChIKey of ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is SIDFZYPSANCZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-7-26-22(24)13-16(3)10-8-9-15(2)11-12-19-17(4)18(5)21(25-6)14-20(19)23/h8-14H,7H2,1-6H3.
What are the key properties of ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 374.91 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 54306850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).