methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate

C26H23NO7 — CID 4911192

IUPACmethyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H23NO7/c1-31-22-13-19(25(29)33-3)20(14-23(22)32-2)27-24(28)16-9-10-18-17(11-16)12-21(34-26(18)30)15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3,(H,27,28)
InChIKeyWIZVEJAPPAXDGR-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.20
Rot. Bonds6

About methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate

methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate (PubChem CID 4911192) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
PubChem CID4911192
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Namemethyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H23NO7/c1-31-22-13-19(25(29)33-3)20(14-23(22)32-2)27-24(28)16-9-10-18-17(11-16)12-21(34-26(18)30)15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3,(H,27,28)
InChIKeyWIZVEJAPPAXDGR-UHFFFAOYSA-N
XLogP4.20
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate 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

methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 42100283
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate (CID 4911192) is methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate?
The InChIKey is WIZVEJAPPAXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7/c1-31-22-13-19(25(29)33-3)20(14-23(22)32-2)27-24(28)16-9-10-18-17(11-16)12-21(34-26(18)30)15-7-5-4-6-8-15/h4-11,13-14,21H,12H2,1-3H3,(H,27,28).
What are the key properties of methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate has a molecular weight of 461.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate is sourced from PubChem (CID 4911192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).