[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

C26H23NO6 — CID 43027151

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H23NO6/c1-2-31-22-11-7-6-10-21(22)27-24(28)16-32-25(29)18-12-13-20-19(14-18)15-23(33-26(20)30)17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,28)
InChIKeyCUWMKDBIRIFSMA-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.34
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (PubChem CID 43027151) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
PubChem CID43027151
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H23NO6/c1-2-31-22-11-7-6-10-21(22)27-24(28)16-32-25(29)18-12-13-20-19(14-18)15-23(33-26(20)30)17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,28)
InChIKeyCUWMKDBIRIFSMA-UHFFFAOYSA-N
XLogP4.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027155
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027166
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179628
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507923
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
N-(2-ethoxyphenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4912041
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(2-ethoxyanilino)-2-oxoethyl] thiophene-3-carboxylate
CID 17423219

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (CID 43027151) is [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The InChIKey is CUWMKDBIRIFSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-2-31-22-11-7-6-10-21(22)27-24(28)16-32-25(29)18-12-13-20-19(14-18)15-23(33-26(20)30)17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,28).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is sourced from PubChem (CID 43027151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).