(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one

C20H18O — CID 3004066

IUPAC(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one
SMILESCc1cccc2c1C/C(=C1/CCc3c(C)cccc31)C2=O
InChIInChI=1S/C20H18O/c1-12-5-3-7-15-14(12)9-10-16(15)19-11-18-13(2)6-4-8-17(18)20(19)21/h3-8H,9-11H2,1-2H3/b19-16+
InChIKeyLTKWZEVBSMVSLA-KNTRCKAVSA-N
MW274.36 g/mol
LogP4.44
Rot. Bonds

About (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one

(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one (PubChem CID 3004066) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one
PubChem CID3004066
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one
SMILESCc1cccc2c1C/C(=C1/CCc3c(C)cccc31)C2=O
InChIInChI=1S/C20H18O/c1-12-5-3-7-15-14(12)9-10-16(15)19-11-18-13(2)6-4-8-17(18)20(19)21/h3-8H,9-11H2,1-2H3/b19-16+
InChIKeyLTKWZEVBSMVSLA-KNTRCKAVSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.44
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 (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The IUPAC name of (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one (CID 3004066) is (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one is Cc1cccc2c1C/C(=C1/CCc3c(C)cccc31)C2=O.
What is the InChIKey of (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The InChIKey is LTKWZEVBSMVSLA-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H18O/c1-12-5-3-7-15-14(12)9-10-16(15)19-11-18-13(2)6-4-8-17(18)20(19)21/h3-8H,9-11H2,1-2H3/b19-16+.
What are the key properties of (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
(2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-(4-methyl-2,3-dihydroinden-1-ylidene)-3H-inden-1-one is sourced from PubChem (CID 3004066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).