7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H28ClNO6 — CID 3756143

About 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3756143) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3756143
• Molecular Formula: C27H28ClNO6
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.16
• IUPAC Name: 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)ccc1OCC(C)C
• InChI: InChI=1S/C27H28ClNO6/c1-15(2)14-34-21-8-6-16(11-22(21)32-3)24-23-25(30)19-12-17(28)7-9-20(19)35-26(23)27(31)29(24)13-18-5-4-10-33-18/h6-9,11-12,15,18,24H,4-5,10,13-14H2,1-3H3
• InChIKey: CLMRYGOUBUZFDX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3756143) is 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC2CCCO2)ccc1OCC(C)C.

What is the InChIKey of 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CLMRYGOUBUZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-15(2)14-34-21-8-6-16(11-22(21)32-3)24-23-25(30)19-12-17(28)7-9-20(19)35-26(23)27(31)29(24)13-18-5-4-10-33-18/h6-9,11-12,15,18,24H,4-5,10,13-14H2,1-3H3.

What are the key properties of 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 497.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3756143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).