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

C22H23ClO2 — CID 6479446

IUPAC4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2ccc(Cl)cc2)cc1)C(=O)CC
InChIInChI=1S/C22H23ClO2/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20H,3-4,15H2,1-2H3/b6-5+
InChIKeyBISGBTMOBWEHEI-AATRIKPKSA-N
MW354.88 g/mol
LogP5.63
Rot. Bonds8

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

4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (PubChem CID 6479446) has the molecular formula C22H23ClO2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
PubChem CID6479446
Molecular FormulaC22H23ClO2
Molecular Weight354.88 g/mol
Exact Mass354.14
IUPAC Name4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2ccc(Cl)cc2)cc1)C(=O)CC
InChIInChI=1S/C22H23ClO2/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20H,3-4,15H2,1-2H3/b6-5+
InChIKeyBISGBTMOBWEHEI-AATRIKPKSA-N
XLogP5.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The IUPAC name of 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (CID 6479446) is 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.
What is the SMILES notation for 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The canonical SMILES for 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is CCC(=O)C(Cc1ccc(/C=C/c2ccc(Cl)cc2)cc1)C(=O)CC.
What is the InChIKey of 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The InChIKey is BISGBTMOBWEHEI-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23ClO2/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20H,3-4,15H2,1-2H3/b6-5+.
What are the key properties of 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione has a molecular weight of 354.88 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is sourced from PubChem (CID 6479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).