7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H27BrN2O4 — CID 4705898

About 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705898) has the molecular formula C29H27BrN2O4 and a molecular weight of 547.45 g/mol. Its IUPAC name is 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705898
• Molecular Formula: C29H27BrN2O4
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.12
• IUPAC Name: 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CN(C)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H27BrN2O4/c1-31(2)15-6-16-32-26(20-9-12-22(13-10-20)35-18-19-7-4-3-5-8-19)25-27(33)23-17-21(30)11-14-24(23)36-28(25)29(32)34/h3-5,7-14,17,26H,6,15-16,18H2,1-2H3
• InChIKey: BCWDCDQNHCXUME-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705898) is 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CN(C)CCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BCWDCDQNHCXUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O4/c1-31(2)15-6-16-32-26(20-9-12-22(13-10-20)35-18-19-7-4-3-5-8-19)25-27(33)23-17-21(30)11-14-24(23)36-28(25)29(32)34/h3-5,7-14,17,26H,6,15-16,18H2,1-2H3.

What are the key properties of 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 547.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[3-(dimethylamino)propyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).