2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione

C22H17ClO2 — CID 102401186

IUPAC2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C22H17ClO2/c23-19-13-11-16(12-14-19)15-20(21(24)17-7-3-1-4-8-17)22(25)18-9-5-2-6-10-18/h1-14,20H,15H2
InChIKeyUVLREHCEZJMOJM-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.26
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione

2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 102401186) has the molecular formula C22H17ClO2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
PubChem CID102401186
Molecular FormulaC22H17ClO2
Molecular Weight348.83 g/mol
Exact Mass348.09
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C22H17ClO2/c23-19-13-11-16(12-14-19)15-20(21(24)17-7-3-1-4-8-17)22(25)18-9-5-2-6-10-18/h1-14,20H,15H2
InChIKeyUVLREHCEZJMOJM-UHFFFAOYSA-N
XLogP5.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
[4-[2-[(4-chlorophenyl)methyl]-3-oxo-3-phenylpropyl]phenyl] phenyl hydrogen phosphate
CID 70605204
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
CID 3956183
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 62037391
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 101382183
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-(2-hydroxyphenyl)propan-1-one
CID 154710089
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,2-bis(4-chlorophenoxy)-1-phenylethanone
CID 54253239

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione (CID 102401186) is 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is UVLREHCEZJMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2/c23-19-13-11-16(12-14-19)15-20(21(24)17-7-3-1-4-8-17)22(25)18-9-5-2-6-10-18/h1-14,20H,15H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione?
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 348.83 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 102401186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).