methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

C17H19ClO4 — CID 19934941

IUPACmethyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)/C(C)=C/C=C/c1ccc(Cl)c(OC)c1
InChIInChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6+,14-11-
InChIKeyZDIQYKMDNQULMX-NADBRRTJSA-N
MW322.79 g/mol
LogP4.01
Rot. Bonds6

About methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PubChem CID 19934941) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
PubChem CID19934941
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Namemethyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)/C(C)=C/C=C/c1ccc(Cl)c(OC)c1
InChIInChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6+,14-11-
InChIKeyZDIQYKMDNQULMX-NADBRRTJSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate 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

methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6441226
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
CID 171372515
methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 14636448
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 10813685
methyl 2-[2-[(E)-2-(4-chloro-3-methoxyphenyl)ethenyl]cyclohexen-1-yl]acetate
CID 19778470
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (CID 19934941) is methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)/C(C)=C/C=C/c1ccc(Cl)c(OC)c1.
What is the InChIKey of methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The InChIKey is ZDIQYKMDNQULMX-NADBRRTJSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6+,14-11-.
What are the key properties of methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate has a molecular weight of 322.79 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 19934941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).