[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate

C27H37NO6 — CID 40823928

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OCC)c1OCC
InChIInChI=1S/C27H37NO6/c1-8-31-22-14-19(15-23(32-9-2)26(22)33-10-3)27(30)34-16-24(29)28-25-20(17(4)5)12-11-13-21(25)18(6)7/h11-15,17-18H,8-10,16H2,1-7H3,(H,28,29)
InChIKeyWCOAUUSDRVZGKS-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.93
Rot. Bonds12

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 40823928) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID40823928
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OCC)c1OCC
InChIInChI=1S/C27H37NO6/c1-8-31-22-14-19(15-23(32-9-2)26(22)33-10-3)27(30)34-16-24(29)28-25-20(17(4)5)12-11-13-21(25)18(6)7/h11-15,17-18H,8-10,16H2,1-7H3,(H,28,29)
InChIKeyWCOAUUSDRVZGKS-UHFFFAOYSA-N
XLogP5.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501137
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
CID 7860421
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2689622
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 40823928) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OCC)c1OCC.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is WCOAUUSDRVZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-8-31-22-14-19(15-23(32-9-2)26(22)33-10-3)27(30)34-16-24(29)28-25-20(17(4)5)12-11-13-21(25)18(6)7/h11-15,17-18H,8-10,16H2,1-7H3,(H,28,29).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 471.59 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 40823928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).