methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C26H28N2O6 — CID 23472257

About methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 23472257) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• PubChem CID: 23472257
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• SMILES: CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C26H28N2O6/c1-5-27(6-2)13-14-28-22(16-7-9-17(10-8-16)26(31)33-4)21-23(29)19-12-11-18(32-3)15-20(19)34-24(21)25(28)30/h7-12,15,22H,5-6,13-14H2,1-4H3
• InChIKey: VVCHUIWECMTVPX-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 89.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 23472257) is methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

The InChIKey is VVCHUIWECMTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-27(6-2)13-14-28-22(16-7-9-17(10-8-16)26(31)33-4)21-23(29)19-12-11-18(32-3)15-20(19)34-24(21)25(28)30/h7-12,15,22H,5-6,13-14H2,1-4H3.

What are the key properties of methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?

methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 464.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-(diethylamino)ethyl]-6-methoxy-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 23472257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).