7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C21H23NO5 — CID 156604888

About 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 156604888) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

• Compound Name: 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• PubChem CID: 156604888
• Molecular Formula: C21H23NO5
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.16
• IUPAC Name: 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• SMILES: COc1ccc(CN2CC3c4ccc(OC)cc4OCC3(C(=O)O)C2)cc1
• InChI: InChI=1S/C21H23NO5/c1-25-15-5-3-14(4-6-15)10-22-11-18-17-8-7-16(26-2)9-19(17)27-13-21(18,12-22)20(23)24/h3-9,18H,10-13H2,1-2H3,(H,23,24)
• InChIKey: SHKDJSTUNHPRFW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The IUPAC name of 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 156604888) is 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

What is the SMILES notation for 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The canonical SMILES for 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is COc1ccc(CN2CC3c4ccc(OC)cc4OCC3(C(=O)O)C2)cc1.

What is the InChIKey of 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The InChIKey is SHKDJSTUNHPRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-15-5-3-14(4-6-15)10-22-11-18-17-8-7-16(26-2)9-19(17)27-13-21(18,12-22)20(23)24/h3-9,18H,10-13H2,1-2H3,(H,23,24).

What are the key properties of 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 156604888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).