3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid

C29H32O9 — CID 54239031

About 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid

3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid (PubChem CID 54239031) has the molecular formula C29H32O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
• PubChem CID: 54239031
• Molecular Formula: C29H32O9
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.20
• IUPAC Name: 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
• SMILES: CCCc1c(OCC(O)COc2ccc3c(=O)cc(C=CC(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
• InChI: InChI=1S/C29H32O9/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2/h8-14,18,31,35H,4-7,15-16H2,1-3H3,(H,33,34)
• InChIKey: QORJXIVMNVIVEC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid?

The IUPAC name of 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid (CID 54239031) is 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid?

The canonical SMILES for 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid is CCCc1c(OCC(O)COc2ccc3c(=O)cc(C=CC(=O)O)oc3c2CCC)ccc(C(C)=O)c1O.

What is the InChIKey of 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid?

The InChIKey is QORJXIVMNVIVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O9/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2/h8-14,18,31,35H,4-7,15-16H2,1-3H3,(H,33,34).

What are the key properties of 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid?

3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid has a molecular weight of 524.57 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).