(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one

C21H20O3 — CID 2697291

IUPAC(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C21H20O3/c1-13-9-14(2)17-5-4-16(21(22)18(17)10-13)11-15-3-6-19-20(12-15)24-8-7-23-19/h3,6,9-12H,4-5,7-8H2,1-2H3/b16-11+
InChIKeyFQAOJPCOIXIWPE-LFIBNONCSA-N
MW320.39 g/mol
LogP4.29
Rot. Bonds1

About (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one

(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one (PubChem CID 2697291) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one
PubChem CID2697291
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C21H20O3/c1-13-9-14(2)17-5-4-16(21(22)18(17)10-13)11-15-3-6-19-20(12-15)24-8-7-23-19/h3,6,9-12H,4-5,7-8H2,1-2H3/b16-11+
InChIKeyFQAOJPCOIXIWPE-LFIBNONCSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-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

Related Compounds

2-[(4-fluorophenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one
CID 4851352
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
N-[4-[(E)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]acetamide
CID 17391600
(2Z)-5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2697290
5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4797185
5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5234776
(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 2697286
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
(3Z)-3-[(4-fluorophenyl)methylidene]-6,8-dimethylchromen-4-one
CID 60583295
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 2095613

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one (CID 2697291) is (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one is Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The InChIKey is FQAOJPCOIXIWPE-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20O3/c1-13-9-14(2)17-5-4-16(21(22)18(17)10-13)11-15-3-6-19-20(12-15)24-8-7-23-19/h3,6,9-12H,4-5,7-8H2,1-2H3/b16-11+.
What are the key properties of (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2697291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).