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

C23H25ClO3 — CID 6479448

IUPAC4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2ccc(OC)cc2Cl)cc1)C(=O)CC
InChIInChI=1S/C23H25ClO3/c1-4-22(25)20(23(26)5-2)14-17-8-6-16(7-9-17)10-11-18-12-13-19(27-3)15-21(18)24/h6-13,15,20H,4-5,14H2,1-3H3/b11-10+
InChIKeyWNUGNDGNJQNWLX-ZHACJKMWSA-N
MW384.90 g/mol
LogP5.64
Rot. Bonds9

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

4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (PubChem CID 6479448) has the molecular formula C23H25ClO3 and a molecular weight of 384.90 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
PubChem CID6479448
Molecular FormulaC23H25ClO3
Molecular Weight384.90 g/mol
Exact Mass384.15
IUPAC Name4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(/C=C/c2ccc(OC)cc2Cl)cc1)C(=O)CC
InChIInChI=1S/C23H25ClO3/c1-4-22(25)20(23(26)5-2)14-17-8-6-16(7-9-17)10-11-18-12-13-19(27-3)15-21(18)24/h6-13,15,20H,4-5,14H2,1-3H3/b11-10+
InChIKeyWNUGNDGNJQNWLX-ZHACJKMWSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.64
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'}

Analyze 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4'-methoxychalcone
CID 5354554
4'-Chloro-4-methoxychalcone
CID 5337609
(R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628199
(5R)-5-(4-chlorophenyl)-3-(2-methoxyphenyl)cyclohex-2-en-1-one
CID 44143810
(5R)-3-(5-chloro-2-methylphenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144051
(5R)-3-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144054
(5R)-3-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144063
(2-Chlorophenyl)(4-methoxyphenyl)methanone
CID 884932
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-2-propen-1-one
CID 256546
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-1,3-propanedione
CID 11208479
(R)-3-(4-chloro-3-(trifluoromethyl)phenyl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628188
(5R)-5-(4-chlorophenyl)-3-(2,5-difluoro-4-methoxyphenyl)cyclohex-2-en-1-one
CID 44143799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The IUPAC name of 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (CID 6479448) is 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.
What is the SMILES notation for 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The canonical SMILES for 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is CCC(=O)C(Cc1ccc(/C=C/c2ccc(OC)cc2Cl)cc1)C(=O)CC.
What is the InChIKey of 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The InChIKey is WNUGNDGNJQNWLX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25ClO3/c1-4-22(25)20(23(26)5-2)14-17-8-6-16(7-9-17)10-11-18-12-13-19(27-3)15-21(18)24/h6-13,15,20H,4-5,14H2,1-3H3/b11-10+.
What are the key properties of 4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
4-[[4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione has a molecular weight of 384.90 g/mol, XLogP of 5.64, 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-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is sourced from PubChem (CID 6479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).