ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate

C21H24O5 — CID 134358262

IUPACethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCc2ccccc21
InChIInChI=1S/C21H24O5/c1-4-24-20(23)18(12-25-21-14(3)13(2)19(22)26-21)17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,12,17,21H,4,7,9,11H2,1-3H3/b18-12+
InChIKeyJBGVBCFGQYSPQD-LDADJPATSA-N
MW356.42 g/mol
LogP3.79
Rot. Bonds5

About ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate

ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate (PubChem CID 134358262) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
PubChem CID134358262
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCc2ccccc21
InChIInChI=1S/C21H24O5/c1-4-24-20(23)18(12-25-21-14(3)13(2)19(22)26-21)17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,12,17,21H,4,7,9,11H2,1-3H3/b18-12+
InChIKeyJBGVBCFGQYSPQD-LDADJPATSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 142304687
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 63250503
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
ethyl 2-[[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314141
ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate
CID 161281738
ethyl 2,2-difluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 71078532
(2-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410298
N-(2-hydroxybutyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 113492689
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
CID 79792733

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate (CID 134358262) is ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate is CCOC(=O)/C(=C/OC1OC(=O)C(C)=C1C)C1CCCc2ccccc21.
What is the InChIKey of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate?
The InChIKey is JBGVBCFGQYSPQD-LDADJPATSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-24-20(23)18(12-25-21-14(3)13(2)19(22)26-21)17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,12,17,21H,4,7,9,11H2,1-3H3/b18-12+.
What are the key properties of ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate?
ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 134358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).