1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

C19H18Cl2O — CID 4531799

IUPAC1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3
InChIKeyFIPGJPBKBWODTF-UHFFFAOYSA-N
MW333.26 g/mol
LogP6.19
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 4531799) has the molecular formula C19H18Cl2O and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID4531799
Molecular FormulaC19H18Cl2O
Molecular Weight333.26 g/mol
Exact Mass332.07
IUPAC Name1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3
InChIKeyFIPGJPBKBWODTF-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one 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-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
CID 8024119
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one (CID 4531799) is 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is FIPGJPBKBWODTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one?
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 333.26 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4531799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).