ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate

C28H34O3 — CID 54110737

IUPACethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)OCC2(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H34O3/c1-7-30-25(29)13-9-19-8-11-22-24(16-19)31-18-28(22,6)20-10-12-21-23(17-20)27(4,5)15-14-26(21,2)3/h8-13,16-17H,7,14-15,18H2,1-6H3
InChIKeyNGXIZIGNCGANHB-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.31
Rot. Bonds4

About ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate

ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 54110737) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
PubChem CID54110737
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Nameethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)OCC2(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H34O3/c1-7-30-25(29)13-9-19-8-11-22-24(16-19)31-18-28(22,6)20-10-12-21-23(17-20)27(4,5)15-14-26(21,2)3/h8-13,16-17H,7,14-15,18H2,1-6H3
InChIKeyNGXIZIGNCGANHB-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.31
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 (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
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 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
(E)-3-[3-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3-methyl-2H-1-benzofuran-5-yl]prop-2-enoic acid
CID 19353140
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-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]prop-2-enoate
CID 70223410
ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183802
2-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-5-yl]propanoic acid
CID 139794617
ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 21185883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of 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) is ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)OCC2(C)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is NGXIZIGNCGANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3/c1-7-30-25(29)13-9-19-8-11-22-24(16-19)31-18-28(22,6)20-10-12-21-23(17-20)27(4,5)15-14-26(21,2)3/h8-13,16-17H,7,14-15,18H2,1-6H3.
What are the key properties of ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate?
ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 418.58 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 54110737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).