(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

C16H16N2O3 — CID 23644754

IUPAC(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cnc[nH]1)CC2
InChIInChI=1S/C16H16N2O3/c1-20-14-6-10-3-4-11(5-12-8-17-9-18-12)16(19)13(10)7-15(14)21-2/h5-9H,3-4H2,1-2H3,(H,17,18)/b11-5+
InChIKeyWCRBGPBCDMWHOJ-VZUCSPMQSA-N
MW284.32 g/mol
LogP2.64
Rot. Bonds3

About (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (PubChem CID 23644754) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
PubChem CID23644754
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cnc[nH]1)CC2
InChIInChI=1S/C16H16N2O3/c1-20-14-6-10-3-4-11(5-12-8-17-9-18-12)16(19)13(10)7-15(14)21-2/h5-9H,3-4H2,1-2H3,(H,17,18)/b11-5+
InChIKeyWCRBGPBCDMWHOJ-VZUCSPMQSA-N
XLogP2.64
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (CID 23644754) is (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cnc[nH]1)CC2.
What is the InChIKey of (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is WCRBGPBCDMWHOJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-14-6-10-3-4-11(5-12-8-17-9-18-12)16(19)13(10)7-15(14)21-2/h5-9H,3-4H2,1-2H3,(H,17,18)/b11-5+.
What are the key properties of (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 284.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1H-imidazol-5-ylmethylidene)-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 23644754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).