1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate

C15H14Cl2O4 — CID 11738963

IUPAC1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C\C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2O4/c1-3-21-15(19)11(5-4-6-14(18)20-2)10-7-8-12(16)13(17)9-10/h4-9H,3H2,1-2H3/b6-4-,11-5+
InChIKeyRIFDFDLVVHPHEC-NQTKGXIKSA-N
MW329.18 g/mol
LogP3.67
Rot. Bonds5

About 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate

1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate (PubChem CID 11738963) has the molecular formula C15H14Cl2O4 and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate
PubChem CID11738963
Molecular FormulaC15H14Cl2O4
Molecular Weight329.18 g/mol
Exact Mass328.03
IUPAC Name1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C\C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2O4/c1-3-21-15(19)11(5-4-6-14(18)20-2)10-7-8-12(16)13(17)9-10/h4-9H,3H2,1-2H3/b6-4-,11-5+
InChIKeyRIFDFDLVVHPHEC-NQTKGXIKSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate (CID 11738963) is 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate is CCOC(=O)/C(=C/C=C\C(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate?
The InChIKey is RIFDFDLVVHPHEC-NQTKGXIKSA-N. The full InChI is InChI=1S/C15H14Cl2O4/c1-3-21-15(19)11(5-4-6-14(18)20-2)10-7-8-12(16)13(17)9-10/h4-9H,3H2,1-2H3/b6-4-,11-5+.
What are the key properties of 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate?
1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate has a molecular weight of 329.18 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioate is sourced from PubChem (CID 11738963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).