4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid

C34H30F2O6 — CID 59180487

About 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 59180487) has the molecular formula C34H30F2O6 and a molecular weight of 572.60 g/mol. Its IUPAC name is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
• PubChem CID: 59180487
• Molecular Formula: C34H30F2O6
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
• SMILES: COc1ccc(C(F)(F)Oc2ccccc2/C=C/C(CCc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H30F2O6/c1-41-30-20-18-29(19-21-30)34(35,36)42-31-5-3-2-4-26(31)13-10-24(22-25-11-16-28(17-12-25)33(39)40)7-6-23-8-14-27(15-9-23)32(37)38/h2-5,8-21,24H,6-7,22H2,1H3,(H,37,38)(H,39,40)/b13-10+
• InChIKey: DNDSSAJJJPLCMC-JLHYYAGUSA-N
• XLogP: 7.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid (CID 59180487) is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid is COc1ccc(C(F)(F)Oc2ccccc2/C=C/C(CCc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid?

The InChIKey is DNDSSAJJJPLCMC-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H30F2O6/c1-41-30-20-18-29(19-21-30)34(35,36)42-31-5-3-2-4-26(31)13-10-24(22-25-11-16-28(17-12-25)33(39)40)7-6-23-8-14-27(15-9-23)32(37)38/h2-5,8-21,24H,6-7,22H2,1H3,(H,37,38)(H,39,40)/b13-10+.

What are the key properties of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid?

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 572.60 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 59180487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).