dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate

C21H18ClNO7 — CID 42107471

IUPACdimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(Cl)cc3C(=O)O2)c1
InChIInChI=1S/C21H18ClNO7/c1-21(10-12-4-6-13(22)9-15(12)19(26)30-21)20(27)23-16-8-11(17(24)28-2)5-7-14(16)18(25)29-3/h4-9H,10H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyHEVJDUXRXBWBGJ-NRFANRHFSA-N
MW431.83 g/mol
LogP3.02
Rot. Bonds4

About dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 42107471) has the molecular formula C21H18ClNO7 and a molecular weight of 431.83 g/mol. Its IUPAC name is dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID42107471
Molecular FormulaC21H18ClNO7
Molecular Weight431.83 g/mol
Exact Mass431.08
IUPAC Namedimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(Cl)cc3C(=O)O2)c1
InChIInChI=1S/C21H18ClNO7/c1-21(10-12-4-6-13(22)9-15(12)19(26)30-21)20(27)23-16-8-11(17(24)28-2)5-7-14(16)18(25)29-3/h4-9H,10H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyHEVJDUXRXBWBGJ-NRFANRHFSA-N
XLogP3.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41493733
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42107462
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41092225
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4904536

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 42107471) is dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@]2(C)Cc3ccc(Cl)cc3C(=O)O2)c1.
What is the InChIKey of dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is HEVJDUXRXBWBGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClNO7/c1-21(10-12-4-6-13(22)9-15(12)19(26)30-21)20(27)23-16-8-11(17(24)28-2)5-7-14(16)18(25)29-3/h4-9H,10H2,1-3H3,(H,23,27)/t21-/m0/s1.
What are the key properties of dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 431.83 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 42107471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).