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

C27H34O2 — CID 54570625

IUPACethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C27H34O2/c1-8-20-15-23-24(27(6,7)17-26(23,4)5)16-22(20)18(3)14-19-10-12-21(13-11-19)25(28)29-9-2/h10-16H,8-9,17H2,1-7H3
InChIKeyZWZODCUWTHXHOU-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.95
Rot. Bonds5

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

ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (PubChem CID 54570625) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
PubChem CID54570625
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Nameethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C27H34O2/c1-8-20-15-23-24(27(6,7)17-26(23,4)5)16-22(20)18(3)14-19-10-12-21(13-11-19)25(28)29-9-2/h10-16H,8-9,17H2,1-7H3
InChIKeyZWZODCUWTHXHOU-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.95
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

propyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54044368
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-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 70456249
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-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-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
CID 54132228
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-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (CID 54570625) is ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is CCOC(=O)c1ccc(C=C(C)c2cc3c(cc2CC)C(C)(C)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
The InChIKey is ZWZODCUWTHXHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-8-20-15-23-24(27(6,7)17-26(23,4)5)16-22(20)18(3)14-19-10-12-21(13-11-19)25(28)29-9-2/h10-16H,8-9,17H2,1-7H3.
What are the key properties of ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate has a molecular weight of 390.57 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54570625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).