4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene

C27H28O7 — CID 70501692

About 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 70501692) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

• Compound Name: 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
• PubChem CID: 70501692
• Molecular Formula: C27H28O7
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
• SMILES: CCCc1c(OCCCOc2ccc(C(=O)O)c(O)c2)ccc(C(C)=O)c1O.c1cc2ccc1-2
• InChI: InChI=1S/C21H24O7.C6H4/c1-3-5-17-19(9-8-15(13(2)22)20(17)24)28-11-4-10-27-14-6-7-16(21(25)26)18(23)12-14;1-2-6-4-3-5(1)6/h6-9,12,23-24H,3-5,10-11H2,1-2H3,(H,25,26);1-4H
• InChIKey: OOSOWFLEKMHNRR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?

The IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene (CID 70501692) is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene.

What is the SMILES notation for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?

The canonical SMILES for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene is CCCc1c(OCCCOc2ccc(C(=O)O)c(O)c2)ccc(C(C)=O)c1O.c1cc2ccc1-2.

What is the InChIKey of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?

The InChIKey is OOSOWFLEKMHNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7.C6H4/c1-3-5-17-19(9-8-15(13(2)22)20(17)24)28-11-4-10-27-14-6-7-16(21(25)26)18(23)12-14;1-2-6-4-3-5(1)6/h6-9,12,23-24H,3-5,10-11H2,1-2H3,(H,25,26);1-4H.

What are the key properties of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene?

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 464.51 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 70501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).