ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate

C29H38O2 — CID 54257451

IUPACethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C29H38O2/c1-9-31-27(30)22-12-10-21(11-13-22)15-20(4)24-17-26-25(16-23(24)14-19(2)3)28(5,6)18-29(26,7)8/h10-13,15-17,19H,9,14,18H2,1-8H3
InChIKeyRBBYVZDXVCZTSS-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.58
Rot. Bonds6

About ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate

ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate (PubChem CID 54257451) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
PubChem CID54257451
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Nameethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C29H38O2/c1-9-31-27(30)22-12-10-21(11-13-22)15-20(4)24-17-26-25(16-23(24)14-19(2)3)28(5,6)18-29(26,7)8/h10-13,15-17,19H,9,14,18H2,1-8H3
InChIKeyRBBYVZDXVCZTSS-UHFFFAOYSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54355486
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54044368
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate
CID 88655611
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54079197
(4-aminophenyl) 4-[(Z)-2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 68534397
4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70456216
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate (CID 54257451) is ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate is CCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC(C)C)C(C)(C)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
The InChIKey is RBBYVZDXVCZTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O2/c1-9-31-27(30)22-12-10-21(11-13-22)15-20(4)24-17-26-25(16-23(24)14-19(2)3)28(5,6)18-29(26,7)8/h10-13,15-17,19H,9,14,18H2,1-8H3.
What are the key properties of ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate?
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate has a molecular weight of 418.62 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 54257451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).