methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate

C20H15NO5 — CID 169087757

IUPACmethyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate
SMILESCOC(=O)C1Oc2c(ccc3ccccc23)C(C)=C1N1C(=O)C=CC1=O
InChIInChI=1S/C20H15NO5/c1-11-13-8-7-12-5-3-4-6-14(12)18(13)26-19(20(24)25-2)17(11)21-15(22)9-10-16(21)23/h3-10,19H,1-2H3
InChIKeyLMKYQZCEFWDFBE-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.43
Rot. Bonds2

About methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate

methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate (PubChem CID 169087757) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate
PubChem CID169087757
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Namemethyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate
SMILESCOC(=O)C1Oc2c(ccc3ccccc23)C(C)=C1N1C(=O)C=CC1=O
InChIInChI=1S/C20H15NO5/c1-11-13-8-7-12-5-3-4-6-14(12)18(13)26-19(20(24)25-2)17(11)21-15(22)9-10-16(21)23/h3-10,19H,1-2H3
InChIKeyLMKYQZCEFWDFBE-UHFFFAOYSA-N
XLogP2.43
TPSA72.91 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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate (CID 169087757) is methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate is COC(=O)C1Oc2c(ccc3ccccc23)C(C)=C1N1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate?
The InChIKey is LMKYQZCEFWDFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-11-13-8-7-12-5-3-4-6-14(12)18(13)26-19(20(24)25-2)17(11)21-15(22)9-10-16(21)23/h3-10,19H,1-2H3.
What are the key properties of methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate?
methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxopyrrol-1-yl)-4-methyl-2H-benzo[h]chromene-2-carboxylate is sourced from PubChem (CID 169087757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).