(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C19H18O3 — CID 756926

IUPAC(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+
InChIKeyGAWLBBIQPOSEMR-RVDMUPIBSA-N
MW294.35 g/mol
LogP3.92
Rot. Bonds3

About (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 756926) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID756926
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+
InChIKeyGAWLBBIQPOSEMR-RVDMUPIBSA-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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Related Compounds

Eugenyl benzoate
CID 62362
Gingerenone A
CID 5281775
3',4'-Dimethoxyflavone
CID 688674
Cyclovalone
CID 11366
6-Methoxy-alpha-tetralone
CID 14112
Dimethoxycurcumin
CID 9952605
1-Propanone, 1-(3,4-dimethoxyphenyl)-
CID 15781
4-Methoxychalcone
CID 641819
3,4-Dimethoxyphenyl methyl ketone
CID 14328
5,6-Dimethoxy-1-indanone
CID 75018
Yakuchinone B
CID 6440365
2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 756926) is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC.
What is the InChIKey of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is GAWLBBIQPOSEMR-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+.
What are the key properties of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-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-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).