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

C30H40O2 — CID 54079197

IUPACethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)OCC)cc1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C30H40O2/c1-9-11-12-24-18-26-27(30(7,8)21(4)29(26,5)6)19-25(24)20(3)17-22-13-15-23(16-14-22)28(31)32-10-2/h13-19,21H,9-12H2,1-8H3
InChIKeyMLWJGIROEGBPSQ-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.97
Rot. Bonds7

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

ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate (PubChem CID 54079197) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
PubChem CID54079197
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Nameethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)OCC)cc1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C30H40O2/c1-9-11-12-24-18-26-27(30(7,8)21(4)29(26,5)6)19-25(24)20(3)17-22-13-15-23(16-14-22)28(31)32-10-2/h13-19,21H,9-12H2,1-8H3
InChIKeyMLWJGIROEGBPSQ-UHFFFAOYSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-aminophenol;4-[(E)-2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70455150
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
4-aminophenol;4-[(E)-2-(1,1,2,3,3-pentamethyl-6-propyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70455812
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451
propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54044368
butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54355486
(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 3,4-dibutylbenzoate
CID 166060053
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate (CID 54079197) is ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate is CCCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)OCC)cc1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The InChIKey is MLWJGIROEGBPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O2/c1-9-11-12-24-18-26-27(30(7,8)21(4)29(26,5)6)19-25(24)20(3)17-22-13-15-23(16-14-22)28(31)32-10-2/h13-19,21H,9-12H2,1-8H3.
What are the key properties of ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate has a molecular weight of 432.65 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54079197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).