2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

C21H20O7 — CID 10992620

About 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 10992620) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
• PubChem CID: 10992620
• Molecular Formula: C21H20O7
• Molecular Weight: 384.38 g/mol
• Exact Mass: 384.12
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
• SMILES: COC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
• InChI: InChI=1S/C21H20O7/c1-11(2)27-13-5-7-15-14(9-13)20(24-3)18(21(22)23)19(28-15)12-4-6-16-17(8-12)26-10-25-16/h4-9,11,19H,10H2,1-3H3,(H,22,23)
• InChIKey: FWZUEGTXKCZRSX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.38
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 10992620) is 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is COC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?

The InChIKey is FWZUEGTXKCZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-11(2)27-13-5-7-15-14(9-13)20(24-3)18(21(22)23)19(28-15)12-4-6-16-17(8-12)26-10-25-16/h4-9,11,19H,10H2,1-3H3,(H,22,23).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?

2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10992620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).