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

C20H15NO5 — CID 5116718

IUPACmethyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C20H15NO5/c1-21-16(11-7-9-12(10-8-11)20(24)25-2)15-17(22)13-5-3-4-6-14(13)26-18(15)19(21)23/h3-10,16H,1-2H3
InChIKeyXQBTWTGMEUGBMW-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.75
Rot. Bonds2

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

methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (PubChem CID 5116718) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
PubChem CID5116718
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Namemethyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C20H15NO5/c1-21-16(11-7-9-12(10-8-11)20(24)25-2)15-17(22)13-5-3-4-6-14(13)26-18(15)19(21)23/h3-10,16H,1-2H3
InChIKeyXQBTWTGMEUGBMW-UHFFFAOYSA-N
XLogP2.75
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
(1S)-2-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7379009
methyl 4-[(1R)-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 7560102
methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2036219
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417732
methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852531
2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3799985
methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18818334
(1S)-1-(3-bromophenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7741307
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (CID 5116718) is methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The InChIKey is XQBTWTGMEUGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-21-16(11-7-9-12(10-8-11)20(24)25-2)15-17(22)13-5-3-4-6-14(13)26-18(15)19(21)23/h3-10,16H,1-2H3.
What are the key properties of methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate has a molecular weight of 349.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is sourced from PubChem (CID 5116718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).