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

C21H16FNO6 — CID 665388

IUPACmethyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16FNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3
InChIKeyGDDPKEVPBFPRQB-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.26
Rot. Bonds4

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

methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 665388) has the molecular formula C21H16FNO6 and a molecular weight of 397.36 g/mol. Its IUPAC name is methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID665388
Molecular FormulaC21H16FNO6
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Namemethyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16FNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3
InChIKeyGDDPKEVPBFPRQB-UHFFFAOYSA-N
XLogP2.26
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 665388) is methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is GDDPKEVPBFPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3.
What are the key properties of methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 397.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-fluoro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 665388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).