dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate

C20H16ClNO7 — CID 41092225

IUPACdimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2Cc3cc(Cl)ccc3C(=O)O2)c1
InChIInChI=1S/C20H16ClNO7/c1-27-18(24)10-3-5-14(19(25)28-2)15(8-10)22-17(23)16-9-11-7-12(21)4-6-13(11)20(26)29-16/h3-8,16H,9H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyLYQKGZNSGRWPMW-MRXNPFEDSA-N
MW417.80 g/mol
LogP2.63
Rot. Bonds4

About dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 41092225) has the molecular formula C20H16ClNO7 and a molecular weight of 417.80 g/mol. Its IUPAC name is dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID41092225
Molecular FormulaC20H16ClNO7
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Namedimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2Cc3cc(Cl)ccc3C(=O)O2)c1
InChIInChI=1S/C20H16ClNO7/c1-27-18(24)10-3-5-14(19(25)28-2)15(8-10)22-17(23)16-9-11-7-12(21)4-6-13(11)20(26)29-16/h3-8,16H,9H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyLYQKGZNSGRWPMW-MRXNPFEDSA-N
XLogP2.63
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 4904004
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
(3R)-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7554552
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 42107471
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908522
N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024704

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 41092225) is dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2Cc3cc(Cl)ccc3C(=O)O2)c1.
What is the InChIKey of dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is LYQKGZNSGRWPMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16ClNO7/c1-27-18(24)10-3-5-14(19(25)28-2)15(8-10)22-17(23)16-9-11-7-12(21)4-6-13(11)20(26)29-16/h3-8,16H,9H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 417.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 41092225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).