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

C27H21NO5 — CID 18857324

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

ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate (PubChem CID 18857324) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate.

Molecular Properties

• Compound Name: ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
• PubChem CID: 18857324
• Molecular Formula: C27H21NO5
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.14
• IUPAC Name: ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccccc2)cc1
• InChI: InChI=1S/C27H21NO5/c1-3-32-27(31)18-10-12-19(13-11-18)28-23(17-7-5-4-6-8-17)22-24(29)20-15-16(2)9-14-21(20)33-25(22)26(28)30/h4-15,23H,3H2,1-2H3
• InChIKey: JVRLZIXKHCWRDM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate?

The IUPAC name of ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate (CID 18857324) is ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate.

What is the SMILES notation for ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate?

The canonical SMILES for ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccccc2)cc1.

What is the InChIKey of ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate?

The InChIKey is JVRLZIXKHCWRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-3-32-27(31)18-10-12-19(13-11-18)28-23(17-7-5-4-6-8-17)22-24(29)20-15-16(2)9-14-21(20)33-25(22)26(28)30/h4-15,23H,3H2,1-2H3.

What are the key properties of ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate?

ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate has a molecular weight of 439.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate is sourced from PubChem (CID 18857324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).