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

C20H14BrNO5 — CID 3784023

IUPACmethyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C20H14BrNO5/c1-22-16(10-3-5-11(6-4-10)20(25)26-2)15-17(23)13-9-12(21)7-8-14(13)27-18(15)19(22)24/h3-9,16H,1-2H3
InChIKeyIDZKNPOMXRYZNC-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.52
Rot. Bonds2

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

methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (PubChem CID 3784023) has the molecular formula C20H14BrNO5 and a molecular weight of 428.24 g/mol. Its IUPAC name is methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
PubChem CID3784023
Molecular FormulaC20H14BrNO5
Molecular Weight428.24 g/mol
Exact Mass427.01
IUPAC Namemethyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc1
InChIInChI=1S/C20H14BrNO5/c1-22-16(10-3-5-11(6-4-10)20(25)26-2)15-17(23)13-9-12(21)7-8-14(13)27-18(15)19(22)24/h3-9,16H,1-2H3
InChIKeyIDZKNPOMXRYZNC-UHFFFAOYSA-N
XLogP3.52
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (CID 3784023) is methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The InChIKey is IDZKNPOMXRYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO5/c1-22-16(10-3-5-11(6-4-10)20(25)26-2)15-17(23)13-9-12(21)7-8-14(13)27-18(15)19(22)24/h3-9,16H,1-2H3.
What are the key properties of methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate has a molecular weight of 428.24 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-bromo-2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is sourced from PubChem (CID 3784023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).