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

C28H22FNO6 — CID 18855520

IUPACethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H22FNO6/c1-3-34-20-12-7-16(8-13-20)24-23-25(31)21-15-18(29)9-14-22(21)36-26(23)27(32)30(24)19-10-5-17(6-11-19)28(33)35-4-2/h5-15,24H,3-4H2,1-2H3
InChIKeyDRTXHDAXLLWEFS-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.26
Rot. Bonds6

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

ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18855520) has the molecular formula C28H22FNO6 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18855520
Molecular FormulaC28H22FNO6
Molecular Weight487.48 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H22FNO6/c1-3-34-20-12-7-16(8-13-20)24-23-25(31)21-15-18(29)9-14-22(21)36-26(23)27(32)30(24)19-10-5-17(6-11-19)28(33)35-4-2/h5-15,24H,3-4H2,1-2H3
InChIKeyDRTXHDAXLLWEFS-UHFFFAOYSA-N
XLogP5.26
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855826
1-(4-bromophenyl)-2-(4-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855458
2-(4-ethoxyphenyl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855314
ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856168
1-(3,4-diethoxyphenyl)-2-(4-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856070
methyl 4-[7-fluoro-2-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855891
butyl 4-[7-chloro-1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853151
butyl 4-[1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855617
1-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855440
ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18858002
ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853840
ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18855520) is ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is DRTXHDAXLLWEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO6/c1-3-34-20-12-7-16(8-13-20)24-23-25(31)21-15-18(29)9-14-22(21)36-26(23)27(32)30(24)19-10-5-17(6-11-19)28(33)35-4-2/h5-15,24H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 487.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18855520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).