[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C25H33NO5 — CID 16501137

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OC(C)C
InChIInChI=1S/C25H33NO5/c1-15(2)19-9-8-10-20(16(3)4)24(19)26-23(27)14-30-25(28)18-11-12-21(31-17(5)6)22(13-18)29-7/h8-13,15-17H,14H2,1-7H3,(H,26,27)
InChIKeyPGTGSNMRJGQSDL-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.52
Rot. Bonds9

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

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501137) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501137
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OC(C)C
InChIInChI=1S/C25H33NO5/c1-15(2)19-9-8-10-20(16(3)4)24(19)26-23(27)14-30-25(28)18-11-12-21(31-17(5)6)22(13-18)29-7/h8-13,15-17H,14H2,1-7H3,(H,26,27)
InChIKeyPGTGSNMRJGQSDL-UHFFFAOYSA-N
XLogP5.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501312
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501296
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 40823928
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592169
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501137) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OC(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is PGTGSNMRJGQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-15(2)19-9-8-10-20(16(3)4)24(19)26-23(27)14-30-25(28)18-11-12-21(31-17(5)6)22(13-18)29-7/h8-13,15-17H,14H2,1-7H3,(H,26,27).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 427.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).