ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C30H27NO5 — CID 18856647

IUPACethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H27NO5/c1-5-19-7-9-20(10-8-19)26-25-27(32)23-15-17(3)18(4)16-24(23)36-28(25)29(33)31(26)22-13-11-21(12-14-22)30(34)35-6-2/h7-16,26H,5-6H2,1-4H3
InChIKeyQGTSRTHPOOHWCU-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.90
Rot. Bonds5

About ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18856647) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18856647
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Nameethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C30H27NO5/c1-5-19-7-9-20(10-8-19)26-25-27(32)23-15-17(3)18(4)16-24(23)36-28(25)29(33)31(26)22-13-11-21(12-14-22)30(34)35-6-2/h7-16,26H,5-6H2,1-4H3
InChIKeyQGTSRTHPOOHWCU-UHFFFAOYSA-N
XLogP5.90
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate with MolForge

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Related Compounds

butyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856636
ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856827
ethyl 4-[1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856683
butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856457
1-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856571
ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857164
2-(4-acetylphenyl)-1-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856520
ethyl 4-[1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857272
butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857225
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520
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-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18856647) is ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(CC)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is QGTSRTHPOOHWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-5-19-7-9-20(10-8-19)26-25-27(32)23-15-17(3)18(4)16-24(23)36-28(25)29(33)31(26)22-13-11-21(12-14-22)30(34)35-6-2/h7-16,26H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 481.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18856647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).