ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate

C26H30O3 — CID 19353164

IUPACethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(C)(c1ccc3c(c1)CCCC3(C)C)CO2
InChIInChI=1S/C26H30O3/c1-5-28-24(27)13-9-18-8-12-23-22(15-18)26(4,17-29-23)20-10-11-21-19(16-20)7-6-14-25(21,2)3/h8-13,15-16H,5-7,14,17H2,1-4H3/b13-9+
InChIKeyJFXLNXYLEZPSJD-UKTHLTGXSA-N
MW390.52 g/mol
LogP5.58
Rot. Bonds4

About ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate

ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 19353164) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate
PubChem CID19353164
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Nameethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(C)(c1ccc3c(c1)CCCC3(C)C)CO2
InChIInChI=1S/C26H30O3/c1-5-28-24(27)13-9-18-8-12-23-22(15-18)26(4,17-29-23)20-10-11-21-19(16-20)7-6-14-25(21,2)3/h8-13,15-16H,5-7,14,17H2,1-4H3/b13-9+
InChIKeyJFXLNXYLEZPSJD-UKTHLTGXSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.58
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

ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
CID 54110737
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoate
CID 70183425
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate
CID 135041747
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183813
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoate
CID 70183438
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate (CID 19353164) is ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(C)(c1ccc3c(c1)CCCC3(C)C)CO2.
What is the InChIKey of ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is JFXLNXYLEZPSJD-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H30O3/c1-5-28-24(27)13-9-18-8-12-23-22(15-18)26(4,17-29-23)20-10-11-21-19(16-20)7-6-14-25(21,2)3/h8-13,15-16H,5-7,14,17H2,1-4H3/b13-9+.
What are the key properties of ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate?
ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 19353164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).