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

C25H20N2O6 — CID 41417629

IUPACmethyl 4-[(1S)-7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(=O)OC)cc1)N(c1cc(C)on1)C3=O
InChIInChI=1S/C25H20N2O6/c1-4-14-5-10-18-17(12-14)22(28)20-21(15-6-8-16(9-7-15)25(30)31-3)27(24(29)23(20)32-18)19-11-13(2)33-26-19/h5-12,21H,4H2,1-3H3/t21-/m0/s1
InChIKeyFMXJMTAPWHRCNU-NRFANRHFSA-N
MW444.44 g/mol
LogP4.19
Rot. Bonds4

About 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

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 (PubChem CID 41417629) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[(1S)-7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID41417629
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Namemethyl 4-[(1S)-7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(=O)OC)cc1)N(c1cc(C)on1)C3=O
InChIInChI=1S/C25H20N2O6/c1-4-14-5-10-18-17(12-14)22(28)20-21(15-6-8-16(9-7-15)25(30)31-3)27(24(29)23(20)32-18)19-11-13(2)33-26-19/h5-12,21H,4H2,1-3H3/t21-/m0/s1
InChIKeyFMXJMTAPWHRCNU-NRFANRHFSA-N
XLogP4.19
TPSA102.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl 4-[(1R)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417617
(1R)-7-ethyl-1-(3-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7633322
(1R)-7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7598415
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886
7-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4912033
(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540
7-bromo-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4902958
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
(1R)-1-(4-methoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7632172
7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
(1S)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7598668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(=O)OC)cc1)N(c1cc(C)on1)C3=O.
What is the InChIKey of 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?
The InChIKey is FMXJMTAPWHRCNU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-4-14-5-10-18-17(12-14)22(28)20-21(15-6-8-16(9-7-15)25(30)31-3)27(24(29)23(20)32-18)19-11-13(2)33-26-19/h5-12,21H,4H2,1-3H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41417629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).