ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate

C27H36O3Si — CID 54132228

IUPACethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(c2ccc3c(c2)C(C)(C)CC(C)(C)O3)[Si](C)(C)C)cc1
InChIInChI=1S/C27H36O3Si/c1-9-29-25(28)20-12-10-19(11-13-20)16-24(31(6,7)8)21-14-15-23-22(17-21)26(2,3)18-27(4,5)30-23/h10-17H,9,18H2,1-8H3
InChIKeyNVEAWVODZFRCJW-UHFFFAOYSA-N
MW436.67 g/mol
LogP7.12
Rot. Bonds5

About ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate

ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate (PubChem CID 54132228) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
PubChem CID54132228
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Nameethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=C(c2ccc3c(c2)C(C)(C)CC(C)(C)O3)[Si](C)(C)C)cc1
InChIInChI=1S/C27H36O3Si/c1-9-29-25(28)20-12-10-19(11-13-20)16-24(31(6,7)8)21-14-15-23-22(17-21)26(2,3)18-27(4,5)30-23/h10-17H,9,18H2,1-8H3
InChIKeyNVEAWVODZFRCJW-UHFFFAOYSA-N
XLogP7.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
CID 23174303
ethyl 4-[2-[1,1,3,3-tetramethyl-6-(2-methylpropyl)-2H-inden-5-yl]prop-1-enyl]benzoate
CID 54257451
ethyl 2,2,4,4-tetramethyl-8-nitro-3H-chromene-6-carboxylate
CID 23001766
(4-propoxycarbonylphenyl) 7-ethyl-2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 54143301
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
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate?
The IUPAC name of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate (CID 54132228) is ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate is CCOC(=O)c1ccc(C=C(c2ccc3c(c2)C(C)(C)CC(C)(C)O3)[Si](C)(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate?
The InChIKey is NVEAWVODZFRCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-9-29-25(28)20-12-10-19(11-13-20)16-24(31(6,7)8)21-14-15-23-22(17-21)26(2,3)18-27(4,5)30-23/h10-17H,9,18H2,1-8H3.
What are the key properties of ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate?
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate has a molecular weight of 436.67 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate is sourced from PubChem (CID 54132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).