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

C27H20BrNO5 — CID 18854886

IUPACmethyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H20BrNO5/c1-3-15-4-11-19(12-5-15)29-23(16-6-8-17(9-7-16)27(32)33-2)22-24(30)20-14-18(28)10-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3
InChIKeyQMDIANLSXLJQFB-UHFFFAOYSA-N
MW518.36 g/mol
LogP5.65
Rot. Bonds4

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

methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18854886) has the molecular formula C27H20BrNO5 and a molecular weight of 518.36 g/mol. Its IUPAC name is methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID18854886
Molecular FormulaC27H20BrNO5
Molecular Weight518.36 g/mol
Exact Mass517.05
IUPAC Namemethyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H20BrNO5/c1-3-15-4-11-19(12-5-15)29-23(16-6-8-17(9-7-16)27(32)33-2)22-24(30)20-14-18(28)10-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3
InChIKeyQMDIANLSXLJQFB-UHFFFAOYSA-N
XLogP5.65
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
methyl 4-[7-fluoro-2-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855891
1-(4-bromophenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857462
ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855286
methyl 4-[2-(3-bromophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855895
7-bromo-2-(4-ethylphenyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854922
butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18854304
methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41003766
butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855275
ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856647
ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854621
methyl 4-[(1S)-7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18854886) is methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is CCc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is QMDIANLSXLJQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO5/c1-3-15-4-11-19(12-5-15)29-23(16-6-8-17(9-7-16)27(32)33-2)22-24(30)20-14-18(28)10-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3.
What are the key properties of methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 518.36 g/mol, XLogP of 5.65, 4 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-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18854886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).