(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

C28H32O3 — CID 22731333

IUPAC(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1CC1(C)c1cc(-c2c(C)cccc2C)c2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIInChI=1S/C28H32O3/c1-17(12-24(29)30)10-11-20-15-28(20,6)21-13-22(25-18(2)8-7-9-19(25)3)26-23(14-21)27(4,5)16-31-26/h7-14,20H,15-16H2,1-6H3,(H,29,30)/b11-10+,17-12+
InChIKeyUKIIHCUPCZFIME-SXSSDGSKSA-N
MW416.56 g/mol
LogP6.51
Rot. Bonds5

About (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 22731333) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID22731333
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1CC1(C)c1cc(-c2c(C)cccc2C)c2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIInChI=1S/C28H32O3/c1-17(12-24(29)30)10-11-20-15-28(20,6)21-13-22(25-18(2)8-7-9-19(25)3)26-23(14-21)27(4,5)16-31-26/h7-14,20H,15-16H2,1-6H3,(H,29,30)/b11-10+,17-12+
InChIKeyUKIIHCUPCZFIME-SXSSDGSKSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid with MolForge

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Related Compounds

Antioxidant GS
CID 10907737
LG100754
CID 6442223
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
CID 9887925
5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-cyclopent-1-enyl}-3-methyl-penta-2,4-dienoic acid
CID 9866726
(2E,4E,6E)-7-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid
CID 9868664
7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 9885730
(2E,4E,6Z)-3-Methyl-7-[2-(2,2-difluoroethoxy)-3-isopropyl-5-(4-fluorophenyl)phenyl]-2,4,6-octatrienoic acid
CID 9911319
CID 10003577
CID 10003577
CID 44353422
CID 44353422
5-{2-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-cyclopent-1-enyl}-3-methyl-penta-2,4-dienoic acid
CID 10026035
7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-3-methyl-octa-2,4,6-trienoic acid
CID 10249942
7-(2-Ethoxy-3,5-diisopropyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 10926384

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 22731333) is (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/C1CC1(C)c1cc(-c2c(C)cccc2C)c2c(c1)C(C)(C)CO2)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is UKIIHCUPCZFIME-SXSSDGSKSA-N. The full InChI is InChI=1S/C28H32O3/c1-17(12-24(29)30)10-11-20-15-28(20,6)21-13-22(25-18(2)8-7-9-19(25)3)26-23(14-21)27(4,5)16-31-26/h7-14,20H,15-16H2,1-6H3,(H,29,30)/b11-10+,17-12+.
What are the key properties of (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 416.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 22731333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).