(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

C21H16O — CID 5378199

IUPAC(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C21H16O/c22-21-19(12-11-17-6-3-4-8-20(17)21)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-10,13-14H,11-12H2/b19-14+
InChIKeyDHBQSDWBFACOPT-XMHGGMMESA-N
MW284.36 g/mol
LogP5.05
Rot. Bonds1

About (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one

(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 5378199) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID5378199
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C21H16O/c22-21-19(12-11-17-6-3-4-8-20(17)21)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-10,13-14H,11-12H2/b19-14+
InChIKeyDHBQSDWBFACOPT-XMHGGMMESA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.05
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)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one (CID 5378199) is (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccc3ccccc3c2)CCc2ccccc21.
What is the InChIKey of (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is DHBQSDWBFACOPT-XMHGGMMESA-N. The full InChI is InChI=1S/C21H16O/c22-21-19(12-11-17-6-3-4-8-20(17)21)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-10,13-14H,11-12H2/b19-14+.
What are the key properties of (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one?
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 284.36 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5378199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).