1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C18H16Cl2O — CID 78574904

IUPAC1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2O/c1-12(2)14-6-3-13(4-7-14)5-10-18(21)16-11-15(19)8-9-17(16)20/h3-12H,1-2H3
InChIKeyQRZBTBQLRNCTRX-UHFFFAOYSA-N
MW319.23 g/mol
LogP6.01
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one

1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 78574904) has the molecular formula C18H16Cl2O and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID78574904
Molecular FormulaC18H16Cl2O
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2O/c1-12(2)14-6-3-13(4-7-14)5-10-18(21)16-11-15(19)8-9-17(16)20/h3-12H,1-2H3
InChIKeyQRZBTBQLRNCTRX-UHFFFAOYSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] (Z)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19295940
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
CID 23719435
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 78574904) is 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is QRZBTBQLRNCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O/c1-12(2)14-6-3-13(4-7-14)5-10-18(21)16-11-15(19)8-9-17(16)20/h3-12H,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 319.23 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 78574904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).