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

C17H19ClO4 — CID 172859343

IUPACmethyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCOC=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-QFUPPVGGSA-N
MW322.79 g/mol
LogP4.01
Rot. Bonds6

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

methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PubChem CID 172859343) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
PubChem CID172859343
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Namemethyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCOC=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-QFUPPVGGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (CID 172859343) is methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is COC=C(C(=O)OC)/C(C)=C/C=C/c1ccc(Cl)c(OC)c1.
What is the InChIKey of methyl (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The InChIKey is ZDIQYKMDNQULMX-QFUPPVGGSA-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 (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
methyl (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 (3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 172859343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).