7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H29Cl2NO5 — CID 18882611

About 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882611) has the molecular formula C31H29Cl2NO5 and a molecular weight of 566.48 g/mol. Its IUPAC name is 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882611
• Molecular Formula: C31H29Cl2NO5
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.14
• IUPAC Name: 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1OCCC(C)C
• InChI: InChI=1S/C31H29Cl2NO5/c1-17(2)11-12-38-24-10-9-19(14-26(24)37-4)28-27-29(35)21-15-23(33)18(3)13-25(21)39-30(27)31(36)34(28)16-20-7-5-6-8-22(20)32/h5-10,13-15,17,28H,11-12,16H2,1-4H3
• InChIKey: CELJIFUYAXGIFA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882611) is 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1OCCC(C)C.

What is the InChIKey of 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CELJIFUYAXGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2NO5/c1-17(2)11-12-38-24-10-9-19(14-26(24)37-4)28-27-29(35)21-15-23(33)18(3)13-25(21)39-30(27)31(36)34(28)16-20-7-5-6-8-22(20)32/h5-10,13-15,17,28H,11-12,16H2,1-4H3.

What are the key properties of 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 566.48 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).