7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid

C16H15ClO4 — CID 57041907

IUPAC7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid
SMILESCCOC(=O)C(C=CC(=O)O)=CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4/c1-2-21-16(20)13(8-11-15(18)19)5-3-4-12-6-9-14(17)10-7-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyGSXQXOMMZVWRTR-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.48
Rot. Bonds6

About 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid

7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid (PubChem CID 57041907) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid
PubChem CID57041907
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid
SMILESCCOC(=O)C(C=CC(=O)O)=CC=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO4/c1-2-21-16(20)13(8-11-15(18)19)5-3-4-12-6-9-14(17)10-7-12/h3-11H,2H2,1H3,(H,18,19)
InChIKeyGSXQXOMMZVWRTR-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid?
The IUPAC name of 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid (CID 57041907) is 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid is CCOC(=O)C(C=CC(=O)O)=CC=Cc1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid?
The InChIKey is GSXQXOMMZVWRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-2-21-16(20)13(8-11-15(18)19)5-3-4-12-6-9-14(17)10-7-12/h3-11H,2H2,1H3,(H,18,19).
What are the key properties of 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid?
7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-ethoxycarbonylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 57041907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).