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

C21H17NO5 — CID 2988775

IUPACmethyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C21H17NO5/c1-11-4-9-15-14(10-11)18(23)16-17(22(2)20(24)19(16)27-15)12-5-7-13(8-6-12)21(25)26-3/h4-10,17H,1-3H3
InChIKeyFNCQQUPKFQEYCL-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.06
Rot. Bonds2

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

methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (PubChem CID 2988775) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
PubChem CID2988775
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Namemethyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C21H17NO5/c1-11-4-9-15-14(10-11)18(23)16-17(22(2)20(24)19(16)27-15)12-5-7-13(8-6-12)21(25)26-3/h4-10,17H,1-3H3
InChIKeyFNCQQUPKFQEYCL-UHFFFAOYSA-N
XLogP3.06
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417732
methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 27315265
1-(4-ethylphenyl)-2,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879654
methyl 4-[(1R)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417617
methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2012142
1-(4-butoxyphenyl)-2,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879656
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2213763
(1S)-7-fluoro-2-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7735019
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41003766
2,6,7-trimethyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879758

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (CID 2988775) is methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The InChIKey is FNCQQUPKFQEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-11-4-9-15-14(10-11)18(23)16-17(22(2)20(24)19(16)27-15)12-5-7-13(8-6-12)21(25)26-3/h4-10,17H,1-3H3.
What are the key properties of methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate has a molecular weight of 363.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is sourced from PubChem (CID 2988775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).