methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

C20H18O4 — CID 110447239

IUPACmethyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCOC(=O)/C=C1\CCCc2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C20H18O4/c1-22-20(21)11-16-4-2-3-13-5-6-14(9-17(13)16)15-7-8-18-19(10-15)24-12-23-18/h5-11H,2-4,12H2,1H3/b16-11+
InChIKeyGPYIKWBRRVVWSB-LFIBNONCSA-N
MW322.36 g/mol
LogP3.97
Rot. Bonds2

About methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (PubChem CID 110447239) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
PubChem CID110447239
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namemethyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCOC(=O)/C=C1\CCCc2ccc(-c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C20H18O4/c1-22-20(21)11-16-4-2-3-13-5-6-14(9-17(13)16)15-7-8-18-19(10-15)24-12-23-18/h5-11H,2-4,12H2,1H3/b16-11+
InChIKeyGPYIKWBRRVVWSB-LFIBNONCSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate with MolForge

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Related Compounds

methyl (2E)-2-(7-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetate
CID 82543772
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 102253518
methyl (2Z)-2-(6,7-dihydro-5H-1-benzofuran-4-ylidene)acetate
CID 115466743
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
CID 11242192
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8747426

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (CID 110447239) is methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is COC(=O)/C=C1\CCCc2ccc(-c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The InChIKey is GPYIKWBRRVVWSB-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18O4/c1-22-20(21)11-16-4-2-3-13-5-6-14(9-17(13)16)15-7-8-18-19(10-15)24-12-23-18/h5-11H,2-4,12H2,1H3/b16-11+.
What are the key properties of methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate has a molecular weight of 322.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[7-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is sourced from PubChem (CID 110447239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).