methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate

C37H38O9 — CID 166731002

About methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate

methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate (PubChem CID 166731002) has the molecular formula C37H38O9 and a molecular weight of 626.70 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate
• PubChem CID: 166731002
• Molecular Formula: C37H38O9
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.25
• IUPAC Name: methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate
• SMILES: C=C(C)COOCCOc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(OCCOCCO)cc1)C=C2
• InChI: InChI=1S/C37H38O9/c1-26(2)25-45-44-24-23-43-35-31-12-8-7-11-30(31)34-32(33(35)36(39)40-3)17-18-37(46-34,27-9-5-4-6-10-27)28-13-15-29(16-14-28)42-22-21-41-20-19-38/h4-18,38H,1,19-25H2,2-3H3
• InChIKey: GENRLOZAPUDVOA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate?

The IUPAC name of methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate (CID 166731002) is methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate?

The canonical SMILES for methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate is C=C(C)COOCCOc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(OCCOCCO)cc1)C=C2.

What is the InChIKey of methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate?

The InChIKey is GENRLOZAPUDVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O9/c1-26(2)25-45-44-24-23-43-35-31-12-8-7-11-30(31)34-32(33(35)36(39)40-3)17-18-37(46-34,27-9-5-4-6-10-27)28-13-15-29(16-14-28)42-22-21-41-20-19-38/h4-18,38H,1,19-25H2,2-3H3.

What are the key properties of methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate?

methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate has a molecular weight of 626.70 g/mol, XLogP of 6.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 166731002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).