(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one

C21H24O — CID 11266331

IUPAC(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/c1ccccc1)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H24O/c1-13(22)12-20(19-10-8-7-9-11-19)21-17(5)15(3)14(2)16(4)18(21)6/h7-12H,1-6H3/b20-12-
InChIKeyACXINAXQTHKJAO-NDENLUEZSA-N
MW292.42 g/mol
LogP5.25
Rot. Bonds3

About (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one

(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one (PubChem CID 11266331) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one
PubChem CID11266331
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one
SMILESCC(=O)/C=C(/c1ccccc1)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C21H24O/c1-13(22)12-20(19-10-8-7-9-11-19)21-17(5)15(3)14(2)16(4)18(21)6/h7-12H,1-6H3/b20-12-
InChIKeyACXINAXQTHKJAO-NDENLUEZSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one (CID 11266331) is (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one is CC(=O)/C=C(/c1ccccc1)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one?
The InChIKey is ACXINAXQTHKJAO-NDENLUEZSA-N. The full InChI is InChI=1S/C21H24O/c1-13(22)12-20(19-10-8-7-9-11-19)21-17(5)15(3)14(2)16(4)18(21)6/h7-12H,1-6H3/b20-12-.
What are the key properties of (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one?
(Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one has a molecular weight of 292.42 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,3,4,5,6-pentamethylphenyl)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 11266331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).