7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H35BrN2O5 — CID 4705387

About 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705387) has the molecular formula C29H35BrN2O5 and a molecular weight of 571.51 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705387
• Molecular Formula: C29H35BrN2O5
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.17
• IUPAC Name: 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C29H35BrN2O5/c1-6-31(7-2)13-14-32-26(19-8-10-23(24(16-19)35-5)36-15-12-18(3)4)25-27(33)21-17-20(30)9-11-22(21)37-28(25)29(32)34/h8-11,16-18,26H,6-7,12-15H2,1-5H3
• InChIKey: SZXNUJPKJHLEQT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705387) is 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is SZXNUJPKJHLEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O5/c1-6-31(7-2)13-14-32-26(19-8-10-23(24(16-19)35-5)36-15-12-18(3)4)25-27(33)21-17-20(30)9-11-22(21)37-28(25)29(32)34/h8-11,16-18,26H,6-7,12-15H2,1-5H3.

What are the key properties of 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 571.51 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).