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

C18H21ClO5 — CID 46210467

IUPACmethyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccc(Cl)c(OC)c1)OC
InChIInChI=1S/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11H,1-5H3/b9-7+,14-11+,16-12+
InChIKeyYMXFXCLZQAQAGG-WIMKLWOJSA-N
MW352.81 g/mol
LogP3.99
Rot. Bonds7

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

methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PubChem CID 46210467) has the molecular formula C18H21ClO5 and a molecular weight of 352.81 g/mol. Its IUPAC name is methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
PubChem CID46210467
Molecular FormulaC18H21ClO5
Molecular Weight352.81 g/mol
Exact Mass352.11
IUPAC Namemethyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccc(Cl)c(OC)c1)OC
InChIInChI=1S/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11H,1-5H3/b9-7+,14-11+,16-12+
InChIKeyYMXFXCLZQAQAGG-WIMKLWOJSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (CID 46210467) is methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccc(Cl)c(OC)c1)OC.
What is the InChIKey of methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The InChIKey is YMXFXCLZQAQAGG-WIMKLWOJSA-N. The full InChI is InChI=1S/C18H21ClO5/c1-12(14(11-21-2)18(20)24-5)16(22-3)9-7-13-6-8-15(19)17(10-13)23-4/h6-11H,1-5H3/b9-7+,14-11+,16-12+.
What are the key properties of methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate has a molecular weight of 352.81 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-6-(4-chloro-3-methoxyphenyl)-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 46210467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).