4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid

C35H40O14 — CID 122180873

About 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid

4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid (PubChem CID 122180873) has the molecular formula C35H40O14 and a molecular weight of 684.69 g/mol. Its IUPAC name is 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid
• PubChem CID: 122180873
• Molecular Formula: C35H40O14
• Molecular Weight: 684.69 g/mol
• Exact Mass: 684.24
• IUPAC Name: 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid
• SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCC(=O)O)cc(O)c3c(=O)c2OCCCOC(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C35H40O14/c1-21(2)6-11-24-26(45-16-4-17-46-29(41)14-12-27(37)38)20-25(36)31-32(43)35(48-19-5-18-47-30(42)15-13-28(39)40)33(49-34(24)31)22-7-9-23(44-3)10-8-22/h6-10,20,36H,4-5,11-19H2,1-3H3,(H,37,38)(H,39,40)
• InChIKey: MJNLTKIIPMLVQO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 205.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid (CID 122180873) is 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid is COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCC(=O)O)cc(O)c3c(=O)c2OCCCOC(=O)CCC(=O)O)cc1.

What is the InChIKey of 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid?

The InChIKey is MJNLTKIIPMLVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O14/c1-21(2)6-11-24-26(45-16-4-17-46-29(41)14-12-27(37)38)20-25(36)31-32(43)35(48-19-5-18-47-30(42)15-13-28(39)40)33(49-34(24)31)22-7-9-23(44-3)10-8-22/h6-10,20,36H,4-5,11-19H2,1-3H3,(H,37,38)(H,39,40).

What are the key properties of 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid?

4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid has a molecular weight of 684.69 g/mol, XLogP of 5.04, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122180873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).