4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione

C23H24Cl2O3 — CID 6479447

IUPAC4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2c(Cl)cc(OC)cc2Cl)cc1)C(=O)CC
InChIInChI=1S/C23H24Cl2O3/c1-4-22(26)19(23(27)5-2)12-16-8-6-15(7-9-16)10-11-18-20(24)13-17(28-3)14-21(18)25/h6-11,13-14,19H,4-5,12H2,1-3H3/b11-10+
InChIKeyRVKGVJKPFZSRBU-ZHACJKMWSA-N
MW419.35 g/mol
LogP6.29
Rot. Bonds9

About 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione

4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (PubChem CID 6479447) has the molecular formula C23H24Cl2O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
PubChem CID6479447
Molecular FormulaC23H24Cl2O3
Molecular Weight419.35 g/mol
Exact Mass418.11
IUPAC Name4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2c(Cl)cc(OC)cc2Cl)cc1)C(=O)CC
InChIInChI=1S/C23H24Cl2O3/c1-4-22(26)19(23(27)5-2)12-16-8-6-15(7-9-16)10-11-18-20(24)13-17(28-3)14-21(18)25/h6-11,13-14,19H,4-5,12H2,1-3H3/b11-10+
InChIKeyRVKGVJKPFZSRBU-ZHACJKMWSA-N
XLogP6.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The IUPAC name of 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (CID 6479447) is 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.
What is the SMILES notation for 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The canonical SMILES for 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is CCC(=O)C(Cc1ccc(/C=C/c2c(Cl)cc(OC)cc2Cl)cc1)C(=O)CC.
What is the InChIKey of 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The InChIKey is RVKGVJKPFZSRBU-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24Cl2O3/c1-4-22(26)19(23(27)5-2)12-16-8-6-15(7-9-16)10-11-18-20(24)13-17(28-3)14-21(18)25/h6-11,13-14,19H,4-5,12H2,1-3H3/b11-10+.
What are the key properties of 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione has a molecular weight of 419.35 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is sourced from PubChem (CID 6479447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).