1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one

C17H16Cl2O — CID 63409988

IUPAC1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl2O/c1-17(2,13-6-4-3-5-7-13)16(20)10-12-8-9-14(18)11-15(12)19/h3-9,11H,10H2,1-2H3
InChIKeyQNWBIKHUBYNPJB-UHFFFAOYSA-N
MW307.22 g/mol
LogP5.08
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one

1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one (PubChem CID 63409988) has the molecular formula C17H16Cl2O and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one
PubChem CID63409988
Molecular FormulaC17H16Cl2O
Molecular Weight307.22 g/mol
Exact Mass306.06
IUPAC Name1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl2O/c1-17(2,13-6-4-3-5-7-13)16(20)10-12-8-9-14(18)11-15(12)19/h3-9,11H,10H2,1-2H3
InChIKeyQNWBIKHUBYNPJB-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984592
1-(2,4-dichlorophenyl)-2-phenylpropan-2-amine
CID 62621984
1-[(2,4-dichlorophenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 4616103
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
2,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 111335243
2-(2,4-dichlorophenyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 9302274
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
N-(4-tert-butylphenyl)-2-(2,4-dichlorophenyl)acetamide
CID 7914224
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one (CID 63409988) is 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one is CC(C)(C(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one?
The InChIKey is QNWBIKHUBYNPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O/c1-17(2,13-6-4-3-5-7-13)16(20)10-12-8-9-14(18)11-15(12)19/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one?
1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one has a molecular weight of 307.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-methyl-3-phenylbutan-2-one is sourced from PubChem (CID 63409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).