2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one

C20H16O — CID 87183547

IUPAC2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=C2C=CC=C3C=CC=CC32)CCc2ccccc21
InChIInChI=1S/C20H16O/c21-20-17-10-4-2-7-15(17)12-13-19(20)18-11-5-8-14-6-1-3-9-16(14)18/h1-11,16H,12-13H2
InChIKeyBOCYQYRKWHKVQF-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.35
Rot. Bonds

About 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one

2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 87183547) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one
PubChem CID87183547
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=C2C=CC=C3C=CC=CC32)CCc2ccccc21
InChIInChI=1S/C20H16O/c21-20-17-10-4-2-7-15(17)12-13-19(20)18-11-5-8-14-6-1-3-9-16(14)18/h1-11,16H,12-13H2
InChIKeyBOCYQYRKWHKVQF-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one (CID 87183547) is 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one is O=C1C(=C2C=CC=C3C=CC=CC32)CCc2ccccc21.
What is the InChIKey of 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is BOCYQYRKWHKVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c21-20-17-10-4-2-7-15(17)12-13-19(20)18-11-5-8-14-6-1-3-9-16(14)18/h1-11,16H,12-13H2.
What are the key properties of 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one?
2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 272.35 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 87183547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).