methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate

C33H34O7 — CID 10940517

About methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate

methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate (PubChem CID 10940517) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate
• PubChem CID: 10940517
• Molecular Formula: C33H34O7
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.23
• IUPAC Name: methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate
• SMILES: CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)OC)C(c1ccc(OC3CCCC3)cc1)O2
• InChI: InChI=1S/C33H34O7/c1-3-4-17-36-25-14-16-27-26(19-25)30(22-11-15-28-29(18-22)38-20-37-28)31(33(34)35-2)32(40-27)21-9-12-24(13-10-21)39-23-7-5-6-8-23/h9-16,18-19,23,32H,3-8,17,20H2,1-2H3
• InChIKey: APKDGXXKLDPVDM-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate (CID 10940517) is methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate.

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

The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate is CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)OC)C(c1ccc(OC3CCCC3)cc1)O2.

What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate?

The InChIKey is APKDGXXKLDPVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c1-3-4-17-36-25-14-16-27-26(19-25)30(22-11-15-28-29(18-22)38-20-37-28)31(33(34)35-2)32(40-27)21-9-12-24(13-10-21)39-23-7-5-6-8-23/h9-16,18-19,23,32H,3-8,17,20H2,1-2H3.

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

methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 10940517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).