1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen

C17H18O — CID 144635959

IUPAC1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
SMILESC=C(C(=O)c1ccc(C)cc1)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C17H16O.H2/c1-12-4-8-15(9-5-12)14(3)17(18)16-10-6-13(2)7-11-16;/h4-11H,3H2,1-2H3;1H
InChIKeyLSGILWIPWXNEHI-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.45
Rot. Bonds3

About 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen

1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen (PubChem CID 144635959) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
PubChem CID144635959
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
SMILESC=C(C(=O)c1ccc(C)cc1)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C17H16O.H2/c1-12-4-8-15(9-5-12)14(3)17(18)16-10-6-13(2)7-11-16;/h4-11H,3H2,1-2H3;1H
InChIKeyLSGILWIPWXNEHI-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.45
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

2-(4-methylphenyl)prop-2-enoyl fluoride
CID 175147814
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one
CID 22461790
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
N-methoxy-2-(4-methylphenyl)prop-2-enamide
CID 166438497
2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
CID 82120057
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
CID 178178335
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen?
The IUPAC name of 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen (CID 144635959) is 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen?
The canonical SMILES for 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen is C=C(C(=O)c1ccc(C)cc1)c1ccc(C)cc1.[H][H].
What is the InChIKey of 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen?
The InChIKey is LSGILWIPWXNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O.H2/c1-12-4-8-15(9-5-12)14(3)17(18)16-10-6-13(2)7-11-16;/h4-11H,3H2,1-2H3;1H.
What are the key properties of 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen?
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen has a molecular weight of 238.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 144635959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).