3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid

C31H32O9 — CID 175354946

About 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid

3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid (PubChem CID 175354946) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid
• PubChem CID: 175354946
• Molecular Formula: C31H32O9
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.20
• IUPAC Name: 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid
• SMILES: COc1ccc(OCCCCOc2cccc(C=CC(=O)c3cccc(CC(=O)O)c3)c2OCCC(=O)O)cc1
• InChI: InChI=1S/C31H32O9/c1-37-25-11-13-26(14-12-25)38-17-2-3-18-39-28-9-5-7-23(31(28)40-19-16-29(33)34)10-15-27(32)24-8-4-6-22(20-24)21-30(35)36/h4-15,20H,2-3,16-19,21H2,1H3,(H,33,34)(H,35,36)
• InChIKey: VAIGRIVYTPBDOJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid (CID 175354946) is 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid is COc1ccc(OCCCCOc2cccc(C=CC(=O)c3cccc(CC(=O)O)c3)c2OCCC(=O)O)cc1.

What is the InChIKey of 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid?

The InChIKey is VAIGRIVYTPBDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O9/c1-37-25-11-13-26(14-12-25)38-17-2-3-18-39-28-9-5-7-23(31(28)40-19-16-29(33)34)10-15-27(32)24-8-4-6-22(20-24)21-30(35)36/h4-15,20H,2-3,16-19,21H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid?

3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid has a molecular weight of 548.59 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid is sourced from PubChem (CID 175354946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).