methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C36H32O10 — CID 75492258

About methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 75492258) has the molecular formula C36H32O10 and a molecular weight of 624.64 g/mol. Its IUPAC name is methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• PubChem CID: 75492258
• Molecular Formula: C36H32O10
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.20
• IUPAC Name: methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
• SMILES: COC(=O)CC(c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C36H32O10/c1-42-29-17-22(9-11-27(29)45-14-12-20-8-10-26-23(16-20)13-15-44-26)24(18-30(38)43-2)31-33(39)35(41)34(40)32-25(37)19-28(46-36(31)32)21-6-4-3-5-7-21/h3-11,16-17,19,24,39-41H,12-15,18H2,1-2H3
• InChIKey: KGMZHSSDEBMPHL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The IUPAC name of methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 75492258) is methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

What is the SMILES notation for methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The canonical SMILES for methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)CC(c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

The InChIKey is KGMZHSSDEBMPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O10/c1-42-29-17-22(9-11-27(29)45-14-12-20-8-10-26-23(16-20)13-15-44-26)24(18-30(38)43-2)31-33(39)35(41)34(40)32-25(37)19-28(46-36(31)32)21-6-4-3-5-7-21/h3-11,16-17,19,24,39-41H,12-15,18H2,1-2H3.

What are the key properties of methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?

methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 624.64 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 75492258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).