[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

C26H23NO7 — CID 43027166

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)cc(OC)c1
InChIInChI=1S/C26H23NO7/c1-31-20-12-19(13-21(14-20)32-2)27-24(28)15-33-25(29)17-8-9-22-18(10-17)11-23(34-26(22)30)16-6-4-3-5-7-16/h3-10,12-14,23H,11,15H2,1-2H3,(H,27,28)
InChIKeyCDDLUTZOXCSQRE-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.95
Rot. Bonds7

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (PubChem CID 43027166) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
PubChem CID43027166
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)cc(OC)c1
InChIInChI=1S/C26H23NO7/c1-31-20-12-19(13-21(14-20)32-2)27-24(28)15-33-25(29)17-8-9-22-18(10-17)11-23(34-26(22)30)16-6-4-3-5-7-16/h3-10,12-14,23H,11,15H2,1-2H3,(H,27,28)
InChIKeyCDDLUTZOXCSQRE-UHFFFAOYSA-N
XLogP3.95
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027155
[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027151
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027175
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628902
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
CID 98450616
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (CID 43027166) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is COc1cc(NC(=O)COC(=O)c2ccc3c(c2)CC(c2ccccc2)OC3=O)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The InChIKey is CDDLUTZOXCSQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7/c1-31-20-12-19(13-21(14-20)32-2)27-24(28)15-33-25(29)17-8-9-22-18(10-17)11-23(34-26(22)30)16-6-4-3-5-7-16/h3-10,12-14,23H,11,15H2,1-2H3,(H,27,28).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is sourced from PubChem (CID 43027166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).