(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione

C20H20O2 — CID 102352907

IUPAC(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione
SMILESCC(C)CC(=O)C(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O2/c1-15(2)13-19(21)20(22)18(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3/b18-14+
InChIKeyCQVIEQRJFKRIMU-NBVRZTHBSA-N
MW292.38 g/mol
LogP4.41
Rot. Bonds6

About (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione

(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione (PubChem CID 102352907) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione.

Molecular Properties

Compound Name(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione
PubChem CID102352907
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione
SMILESCC(C)CC(=O)C(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O2/c1-15(2)13-19(21)20(22)18(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3/b18-14+
InChIKeyCQVIEQRJFKRIMU-NBVRZTHBSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1,2-diphenylpent-1-en-3-one
CID 54502058
6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
CID 175010267
2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718287
(E)-2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718290
(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016803
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016802
3-methylbutanoate benzoate
CID 22761912
(E)-N-(3-methylbutan-2-yl)-2,3-diphenylprop-2-enamide
CID 133240414
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
2,4-bis(4-aminophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 141027031
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione?
The IUPAC name of (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione (CID 102352907) is (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione.
What is the SMILES notation for (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione?
The canonical SMILES for (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione is CC(C)CC(=O)C(=O)/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione?
The InChIKey is CQVIEQRJFKRIMU-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H20O2/c1-15(2)13-19(21)20(22)18(17-11-7-4-8-12-17)14-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3/b18-14+.
What are the key properties of (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione?
(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione has a molecular weight of 292.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione is sourced from PubChem (CID 102352907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).