(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one

C18H18O — CID 98548443

IUPAC(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O/c1-13-4-8-16(9-5-13)15(3)12-18(19)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b15-12-
InChIKeyPTZQHCRVBJAXLE-QINSGFPZSA-N
MW250.34 g/mol
LogP4.59
Rot. Bonds3

About (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one

(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one (PubChem CID 98548443) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
PubChem CID98548443
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O/c1-13-4-8-16(9-5-13)15(3)12-18(19)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b15-12-
InChIKeyPTZQHCRVBJAXLE-QINSGFPZSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.59
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)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
CID 6477018
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951
(E)-N'-hydroxy-3-(4-methylphenyl)but-2-enimidamide
CID 91294763
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one (CID 98548443) is (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one is C/C(=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one?
The InChIKey is PTZQHCRVBJAXLE-QINSGFPZSA-N. The full InChI is InChI=1S/C18H18O/c1-13-4-8-16(9-5-13)15(3)12-18(19)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b15-12-.
What are the key properties of (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one?
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 98548443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).