2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H27NO4 — CID 18880966

About 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880966) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18880966
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C29H27NO4/c1-4-13-33-22-12-8-11-21(16-22)25-24-26(31)23-15-18(2)14-19(3)27(23)34-28(24)29(32)30(25)17-20-9-6-5-7-10-20/h5-12,14-16,25H,4,13,17H2,1-3H3
• InChIKey: SJFWDYSHOBTIKJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880966) is 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1.

What is the InChIKey of 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is SJFWDYSHOBTIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-4-13-33-22-12-8-11-21(16-22)25-24-26(31)23-15-18(2)14-19(3)27(23)34-28(24)29(32)30(25)17-20-9-6-5-7-10-20/h5-12,14-16,25H,4,13,17H2,1-3H3.

What are the key properties of 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 453.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).