2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H32ClNO5 — CID 18890938

About 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18890938) has the molecular formula C32H32ClNO5 and a molecular weight of 546.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18890938
• Molecular Formula: C32H32ClNO5
• Molecular Weight: 546.06 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1OCCC(C)C
• InChI: InChI=1S/C32H32ClNO5/c1-18(2)12-13-38-24-11-10-21(16-25(24)37-5)29-28-30(35)27-20(4)14-19(3)15-26(27)39-31(28)32(36)34(29)17-22-8-6-7-9-23(22)33/h6-11,14-16,18,29H,12-13,17H2,1-5H3
• InChIKey: WLMVBSZMKSRPMZ-UHFFFAOYSA-N
• XLogP: 7.24
• 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	546.06
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18890938) is 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1OCCC(C)C.

What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is WLMVBSZMKSRPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO5/c1-18(2)12-13-38-24-11-10-21(16-25(24)37-5)29-28-30(35)27-20(4)14-19(3)15-26(27)39-31(28)32(36)34(29)17-22-8-6-7-9-23(22)33/h6-11,14-16,18,29H,12-13,17H2,1-5H3.

What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 546.06 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18890938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).