bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate

C20H16Cl2O4 — CID 12963728

IUPACbis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O4/c21-17-9-5-15(6-10-17)13-25-19(23)3-1-2-4-20(24)26-14-16-7-11-18(22)12-8-16/h1-12H,13-14H2/b3-1-,4-2-
InChIKeyVLGJGQUXCQKQQM-CCAGOZQPSA-N
MW391.25 g/mol
LogP4.89
Rot. Bonds7

About bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate

bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate (PubChem CID 12963728) has the molecular formula C20H16Cl2O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
PubChem CID12963728
Molecular FormulaC20H16Cl2O4
Molecular Weight391.25 g/mol
Exact Mass390.04
IUPAC Namebis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O4/c21-17-9-5-15(6-10-17)13-25-19(23)3-1-2-4-20(24)26-14-16-7-11-18(22)12-8-16/h1-12H,13-14H2/b3-1-,4-2-
InChIKeyVLGJGQUXCQKQQM-CCAGOZQPSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.89
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 bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The IUPAC name of bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate (CID 12963728) is bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate.
What is the SMILES notation for bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The canonical SMILES for bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate is O=C(/C=C\C=C/C(=O)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The InChIKey is VLGJGQUXCQKQQM-CCAGOZQPSA-N. The full InChI is InChI=1S/C20H16Cl2O4/c21-17-9-5-15(6-10-17)13-25-19(23)3-1-2-4-20(24)26-14-16-7-11-18(22)12-8-16/h1-12H,13-14H2/b3-1-,4-2-.
What are the key properties of bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate has a molecular weight of 391.25 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate is sourced from PubChem (CID 12963728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).