(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane

C21H28O — CID 91348083

IUPAC(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
SMILESCC.CC.Cc1ccccc1/C=C/C(=O)c1ccccc1C
InChIInChI=1S/C17H16O.2C2H6/c1-13-7-3-5-9-15(13)11-12-17(18)16-10-6-4-8-14(16)2;2*1-2/h3-12H,1-2H3;2*1-2H3/b12-11+;;
InChIKeyPGEJQEUEXGIULJ-YHPRVSEPSA-N
MW296.45 g/mol
LogP6.25
Rot. Bonds3

About (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane

(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane (PubChem CID 91348083) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
PubChem CID91348083
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
SMILESCC.CC.Cc1ccccc1/C=C/C(=O)c1ccccc1C
InChIInChI=1S/C17H16O.2C2H6/c1-13-7-3-5-9-15(13)11-12-17(18)16-10-6-4-8-14(16)2;2*1-2/h3-12H,1-2H3;2*1-2H3/b12-11+;;
InChIKeyPGEJQEUEXGIULJ-YHPRVSEPSA-N
XLogP6.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.25
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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Related Compounds

(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 9448324
2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966586
1-(5-chloro-2-hydroxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 71821316
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane?
The IUPAC name of (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane (CID 91348083) is (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane.
What is the SMILES notation for (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane?
The canonical SMILES for (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane is CC.CC.Cc1ccccc1/C=C/C(=O)c1ccccc1C.
What is the InChIKey of (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane?
The InChIKey is PGEJQEUEXGIULJ-YHPRVSEPSA-N. The full InChI is InChI=1S/C17H16O.2C2H6/c1-13-7-3-5-9-15(13)11-12-17(18)16-10-6-4-8-14(16)2;2*1-2/h3-12H,1-2H3;2*1-2H3/b12-11+;;.
What are the key properties of (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane?
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane has a molecular weight of 296.45 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane is sourced from PubChem (CID 91348083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).