4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid

C32H34O6 — CID 70316353

About 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid

4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid (PubChem CID 70316353) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid
• PubChem CID: 70316353
• Molecular Formula: C32H34O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid
• SMILES: COc1ccc(COc2ccccc2/C=C/C(CCC2(CC(=O)O)CC2)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C32H34O6/c1-37-28-14-9-25(10-15-28)22-38-29-5-3-2-4-26(29)11-6-24(16-17-32(18-19-32)21-30(33)34)20-23-7-12-27(13-8-23)31(35)36/h2-15,24H,16-22H2,1H3,(H,33,34)(H,35,36)/b11-6+
• InChIKey: FDPLNKJJROFURR-IZZDOVSWSA-N
• XLogP: 6.88
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid (CID 70316353) is 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid is COc1ccc(COc2ccccc2/C=C/C(CCC2(CC(=O)O)CC2)Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid?

The InChIKey is FDPLNKJJROFURR-IZZDOVSWSA-N. The full InChI is InChI=1S/C32H34O6/c1-37-28-14-9-25(10-15-28)22-38-29-5-3-2-4-26(29)11-6-24(16-17-32(18-19-32)21-30(33)34)20-23-7-12-27(13-8-23)31(35)36/h2-15,24H,16-22H2,1H3,(H,33,34)(H,35,36)/b11-6+.

What are the key properties of 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid?

4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid has a molecular weight of 514.62 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[2-[1-(carboxymethyl)cyclopropyl]ethyl]-4-[2-[(4-methoxyphenyl)methoxy]phenyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 70316353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).