3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C30H40O8 — CID 19835277

About 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 19835277) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 19835277
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CCCc1c(OCCCOc2ccc3c(c2CCC)OC(CCC(=O)O)CC3O)ccc(C(C)=O)c1OC
• InChI: InChI=1S/C30H40O8/c1-5-8-23-26(13-11-21(19(3)31)29(23)35-4)36-16-7-17-37-27-14-12-22-25(32)18-20(10-15-28(33)34)38-30(22)24(27)9-6-2/h11-14,20,25,32H,5-10,15-18H2,1-4H3,(H,33,34)
• InChIKey: DYSJVILOYDNJJH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 19835277) is 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CCCc1c(OCCCOc2ccc3c(c2CCC)OC(CCC(=O)O)CC3O)ccc(C(C)=O)c1OC.

What is the InChIKey of 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is DYSJVILOYDNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-5-8-23-26(13-11-21(19(3)31)29(23)35-4)36-16-7-17-37-27-14-12-22-25(32)18-20(10-15-28(33)34)38-30(22)24(27)9-6-2/h11-14,20,25,32H,5-10,15-18H2,1-4H3,(H,33,34).

What are the key properties of 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 528.64 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 19835277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).