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

C27H21NO6 — CID 18852531

IUPACmethyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCOc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-3-33-19-14-12-18(13-15-19)28-23(16-8-10-17(11-9-16)27(31)32-2)22-24(29)20-6-4-5-7-21(20)34-25(22)26(28)30/h4-15,23H,3H2,1-2H3
InChIKeyQRZBYJAMNYTJFF-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.73
Rot. Bonds5

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

methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18852531) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID18852531
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Namemethyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCOc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-3-33-19-14-12-18(13-15-19)28-23(16-8-10-17(11-9-16)27(31)32-2)22-24(29)20-6-4-5-7-21(20)34-25(22)26(28)30/h4-15,23H,3H2,1-2H3
InChIKeyQRZBYJAMNYTJFF-UHFFFAOYSA-N
XLogP4.73
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(4-ethoxyphenyl)-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
2-(4-ethoxyphenyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852316
2-[4-[2-(4-acetylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 18852878
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520
methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4503910
butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18851997
ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852059
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852790
2-(4-acetylphenyl)-1-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856520
1-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852168
butyl 4-[7-chloro-1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853151

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18852531) is methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is CCOc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is QRZBYJAMNYTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-3-33-19-14-12-18(13-15-19)28-23(16-8-10-17(11-9-16)27(31)32-2)22-24(29)20-6-4-5-7-21(20)34-25(22)26(28)30/h4-15,23H,3H2,1-2H3.
What are the key properties of methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 455.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18852531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).