7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one

C38H32O9 — CID 171118279

About 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one

7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one (PubChem CID 171118279) has the molecular formula C38H32O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
• PubChem CID: 171118279
• Molecular Formula: C38H32O9
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.20
• IUPAC Name: 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
• SMILES: Cc1cc(=O)oc2cc(OCCOc3ccc(/C=C/c4cc(O)cc(OCCOc5ccc6c(C)cc(=O)oc6c5)c4)cc3)ccc12
• InChI: InChI=1S/C38H32O9/c1-24-17-37(40)46-35-22-30(9-11-33(24)35)43-14-13-42-29-7-5-26(6-8-29)3-4-27-19-28(39)21-32(20-27)45-16-15-44-31-10-12-34-25(2)18-38(41)47-36(34)23-31/h3-12,17-23,39H,13-16H2,1-2H3/b4-3+
• InChIKey: FCIIMPOULALKDX-ONEGZZNKSA-N
• XLogP: 7.31
• TPSA: 117.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	7.31
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?

The IUPAC name of 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one (CID 171118279) is 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one.

What is the SMILES notation for 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?

The canonical SMILES for 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCOc3ccc(/C=C/c4cc(O)cc(OCCOc5ccc6c(C)cc(=O)oc6c5)c4)cc3)ccc12.

What is the InChIKey of 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?

The InChIKey is FCIIMPOULALKDX-ONEGZZNKSA-N. The full InChI is InChI=1S/C38H32O9/c1-24-17-37(40)46-35-22-30(9-11-33(24)35)43-14-13-42-29-7-5-26(6-8-29)3-4-27-19-28(39)21-32(20-27)45-16-15-44-31-10-12-34-25(2)18-38(41)47-36(34)23-31/h3-12,17-23,39H,13-16H2,1-2H3/b4-3+.

What are the key properties of 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one?

7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one has a molecular weight of 632.67 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 171118279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).