dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate

C20H15NO7 — CID 1220137

IUPACdimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3ccccc3c(=O)o2)cc(C(=O)OC)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)12-7-13(19(24)27-2)9-14(8-12)21-17(22)16-10-11-5-3-4-6-15(11)20(25)28-16/h3-10H,1-2H3,(H,21,22)
InChIKeyLPOQZEGKYIYMAS-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 1220137) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID1220137
Molecular FormulaC20H15NO7
Molecular Weight381.34 g/mol
Exact Mass381.08
IUPAC Namedimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3ccccc3c(=O)o2)cc(C(=O)OC)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)12-7-13(19(24)27-2)9-14(8-12)21-17(22)16-10-11-5-3-4-6-15(11)20(25)28-16/h3-10H,1-2H3,(H,21,22)
InChIKeyLPOQZEGKYIYMAS-UHFFFAOYSA-N
XLogP2.62
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate 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

N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 6616120
N-(2,4-dimethoxyphenyl)-1-oxoisochromene-3-carboxamide
CID 99797944
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
dimethyl 5-[(3-methoxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1378947
N-(2,4-dichlorophenyl)-1-oxoisochromene-3-carboxamide
CID 4905455
N-(3-bromophenyl)-6-methoxy-1-oxoisochromene-3-carboxamide
CID 175651972
N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
CID 172905217
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9396462
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
CID 2910312
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1323777

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate (CID 1220137) is dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc3ccccc3c(=O)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is LPOQZEGKYIYMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7/c1-26-18(23)12-7-13(19(24)27-2)9-14(8-12)21-17(22)16-10-11-5-3-4-6-15(11)20(25)28-16/h3-10H,1-2H3,(H,21,22).
What are the key properties of dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1220137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).