2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate

C49H54O14 — CID 162148419

About 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate

2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate (PubChem CID 162148419) has the molecular formula C49H54O14 and a molecular weight of 866.96 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate
• PubChem CID: 162148419
• Molecular Formula: C49H54O14
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.35
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate
• SMILES: CCCCOc1ccc2c(c1)C(OC(C)C)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2.CCCCOc1ccc2c(c1)C(OC(C)C)=C(C(=O)OC)C(c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C25H28O7.C24H26O7/c1-5-6-11-28-17-8-10-19-18(13-17)24(31-15(2)3)22(25(26)27-4)23(32-19)16-7-9-20-21(12-16)30-14-29-20;1-4-5-10-27-16-7-9-18-17(12-16)23(30-14(2)3)21(24(25)26)22(31-18)15-6-8-19-20(11-15)29-13-28-19/h7-10,12-13,15,23H,5-6,11,14H2,1-4H3;6-9,11-12,14,22H,4-5,10,13H2,1-3H3,(H,25,26)
• InChIKey: ZKWHIEHZKHUVDK-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate (CID 162148419) is 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate is CCCCOc1ccc2c(c1)C(OC(C)C)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2.CCCCOc1ccc2c(c1)C(OC(C)C)=C(C(=O)OC)C(c1ccc3c(c1)OCO3)O2.

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

The InChIKey is ZKWHIEHZKHUVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7.C24H26O7/c1-5-6-11-28-17-8-10-19-18(13-17)24(31-15(2)3)22(25(26)27-4)23(32-19)16-7-9-20-21(12-16)30-14-29-20;1-4-5-10-27-16-7-9-18-17(12-16)23(30-14(2)3)21(24(25)26)22(31-18)15-6-8-19-20(11-15)29-13-28-19/h7-10,12-13,15,23H,5-6,11,14H2,1-4H3;6-9,11-12,14,22H,4-5,10,13H2,1-3H3,(H,25,26).

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

2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate has a molecular weight of 866.96 g/mol, XLogP of 9.99, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 162148419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).