methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C21H16ClNO5 — CID 41417732

IUPACmethyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C21H16ClNO5/c1-10-8-15-13(9-14(10)22)18(24)16-17(23(2)20(25)19(16)28-15)11-4-6-12(7-5-11)21(26)27-3/h4-9,17H,1-3H3/t17-/m1/s1
InChIKeyYBUNESXHLCSCLU-QGZVFWFLSA-N
MW397.81 g/mol
LogP3.72
Rot. Bonds2

About methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 41417732) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID41417732
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Namemethyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C21H16ClNO5/c1-10-8-15-13(9-14(10)22)18(24)16-17(23(2)20(25)19(16)28-15)11-4-6-12(7-5-11)21(26)27-3/h4-9,17H,1-3H3/t17-/m1/s1
InChIKeyYBUNESXHLCSCLU-QGZVFWFLSA-N
XLogP3.72
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134572
(1S)-7-chloro-1-(4-chlorophenyl)-2,6-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41417731
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
7-chloro-1-(3,4-dichlorophenyl)-2,6-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134558
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
(1R)-7-chloro-1-(3-chlorophenyl)-2,6-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41417728
1-(3,4-dichlorophenyl)-2,6,7-trimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879762
2,6,7-trimethyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879758
methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18810906
methyl 4-[6,7-dimethyl-2-(3-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18856896
methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2036405

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 41417732) is methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is YBUNESXHLCSCLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-10-8-15-13(9-14(10)22)18(24)16-17(23(2)20(25)19(16)28-15)11-4-6-12(7-5-11)21(26)27-3/h4-9,17H,1-3H3/t17-/m1/s1.
What are the key properties of methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 397.81 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 41417732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).