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

C28H36O2 — CID 54044368

IUPACpropyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C28H36O2/c1-8-14-30-26(29)22-12-10-20(11-13-22)15-19(3)23-17-25-24(16-21(23)9-2)27(4,5)18-28(25,6)7/h10-13,15-17H,8-9,14,18H2,1-7H3
InChIKeyLONJBRWZESDUCH-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.34
Rot. Bonds6

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

propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (PubChem CID 54044368) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
PubChem CID54044368
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Namepropyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C28H36O2/c1-8-14-30-26(29)22-12-10-20(11-13-22)15-19(3)23-17-25-24(16-21(23)9-2)27(4,5)18-28(25,6)7/h10-13,15-17H,8-9,14,18H2,1-7H3
InChIKeyLONJBRWZESDUCH-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
butyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54355486
(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451
(4-aminophenyl) 4-[2-(6-butyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70455322
(4-aminophenyl) 4-[(Z)-2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 68534397
(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 54143301
ethyl 4-[2-(6-butyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54079197
4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70456216
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4-aminophenol;4-[2-(6-ethyl-1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 70455411
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The IUPAC name of propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (CID 54044368) is propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.
What is the SMILES notation for propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The canonical SMILES for propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is CCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1.
What is the InChIKey of propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The InChIKey is LONJBRWZESDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-8-14-30-26(29)22-12-10-20(11-13-22)15-19(3)23-17-25-24(16-21(23)9-2)27(4,5)18-28(25,6)7/h10-13,15-17H,8-9,14,18H2,1-7H3.
What are the key properties of propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate has a molecular weight of 404.59 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54044368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).