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

C28H22BrNO7 — CID 18854621

IUPACethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(O)c(OCC)c2)cc1
InChIInChI=1S/C28H22BrNO7/c1-3-35-22-13-16(7-11-20(22)31)24-23-25(32)19-14-17(29)8-12-21(19)37-26(23)27(33)30(24)18-9-5-15(6-10-18)28(34)36-4-2/h5-14,24,31H,3-4H2,1-2H3
InChIKeyOQMWJZSKIOJLCU-UHFFFAOYSA-N
MW564.39 g/mol
LogP5.59
Rot. Bonds6

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

ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18854621) has the molecular formula C28H22BrNO7 and a molecular weight of 564.39 g/mol. Its IUPAC name is ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18854621
Molecular FormulaC28H22BrNO7
Molecular Weight564.39 g/mol
Exact Mass563.06
IUPAC Nameethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(O)c(OCC)c2)cc1
InChIInChI=1S/C28H22BrNO7/c1-3-35-22-13-16(7-11-20(22)31)24-23-25(32)19-14-17(29)8-12-21(19)37-26(23)27(33)30(24)18-9-5-15(6-10-18)28(34)36-4-2/h5-14,24,31H,3-4H2,1-2H3
InChIKeyOQMWJZSKIOJLCU-UHFFFAOYSA-N
XLogP5.59
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854610
2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853257
ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855286
butyl 4-[1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855617
2-(4-acetylphenyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855626
2-(3-bromophenyl)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857625
7-chloro-1-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853255
ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853750
7-bromo-1-(3,4-diethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855056
2-(3-bromophenyl)-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852267
ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856168
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18854621) is ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(O)c(OCC)c2)cc1.
What is the InChIKey of ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is OQMWJZSKIOJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO7/c1-3-35-22-13-16(7-11-20(22)31)24-23-25(32)19-14-17(29)8-12-21(19)37-26(23)27(33)30(24)18-9-5-15(6-10-18)28(34)36-4-2/h5-14,24,31H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 564.39 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18854621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).