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

C24H23ClN2O5 — CID 2954744

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

methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2954744) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• PubChem CID: 2954744
• Molecular Formula: C24H23ClN2O5
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.13
• IUPAC Name: methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C24H23ClN2O5/c1-26(2)11-4-12-27-20(14-5-7-15(8-6-14)24(30)31-3)19-21(28)17-13-16(25)9-10-18(17)32-22(19)23(27)29/h5-10,13,20H,4,11-12H2,1-3H3
• InChIKey: SPXMIDWMLXRFSI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2954744) is methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is SPXMIDWMLXRFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-26(2)11-4-12-27-20(14-5-7-15(8-6-14)24(30)31-3)19-21(28)17-13-16(25)9-10-18(17)32-22(19)23(27)29/h5-10,13,20H,4,11-12H2,1-3H3.

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

methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 454.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2954744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).