(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

C19H18O3 — CID 5468133

IUPAC(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C19H18O3/c1-21-17-11-14-8-9-15(10-13-6-4-3-5-7-13)19(20)16(14)12-18(17)22-2/h3-7,10-12H,8-9H2,1-2H3/b15-10+
InChIKeyNRYSCBHMHARBCL-XNTDXEJSSA-N
MW294.35 g/mol
LogP3.92
Rot. Bonds3

About (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one

(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (PubChem CID 5468133) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
PubChem CID5468133
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C19H18O3/c1-21-17-11-14-8-9-15(10-13-6-4-3-5-7-13)19(20)16(14)12-18(17)22-2/h3-7,10-12H,8-9H2,1-2H3/b15-10+
InChIKeyNRYSCBHMHARBCL-XNTDXEJSSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one (CID 5468133) is (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1)CC2.
What is the InChIKey of (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is NRYSCBHMHARBCL-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H18O3/c1-21-17-11-14-8-9-15(10-13-6-4-3-5-7-13)19(20)16(14)12-18(17)22-2/h3-7,10-12H,8-9H2,1-2H3/b15-10+.
What are the key properties of (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5468133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).