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

C19H19ClO — CID 131632724

IUPAC3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClO/c1-19(2,3)15-11-8-14(9-12-15)10-13-18(21)16-6-4-5-7-17(16)20/h4-13H,1-3H3
InChIKeyHUGXRMXFCYFWTE-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.53
Rot. Bonds3

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

3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 131632724) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
PubChem CID131632724
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClO/c1-19(2,3)15-11-8-14(9-12-15)10-13-18(21)16-6-4-5-7-17(16)20/h4-13H,1-3H3
InChIKeyHUGXRMXFCYFWTE-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.53
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

(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 14931566
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 7710062

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (CID 131632724) is 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is HUGXRMXFCYFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-19(2,3)15-11-8-14(9-12-15)10-13-18(21)16-6-4-5-7-17(16)20/h4-13H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 298.81 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 131632724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).