2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

C33H32O4S — CID 10324534

About 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10324534) has the molecular formula C33H32O4S and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
• PubChem CID: 10324534
• Molecular Formula: C33H32O4S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
• SMILES: CC(C)(C)Oc1cccc(/C(=C/CSc2ccc(OCC(=O)O)cc2)c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C33H32O4S/c1-33(2,3)37-29-11-7-10-27(22-29)31(26-14-12-25(13-15-26)24-8-5-4-6-9-24)20-21-38-30-18-16-28(17-19-30)36-23-32(34)35/h4-20,22H,21,23H2,1-3H3,(H,34,35)/b31-20+
• InChIKey: KZOIJJMPJWDTFO-AJBULDERSA-N
• XLogP: 8.22
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10324534) is 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is CC(C)(C)Oc1cccc(/C(=C/CSc2ccc(OCC(=O)O)cc2)c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?

The InChIKey is KZOIJJMPJWDTFO-AJBULDERSA-N. The full InChI is InChI=1S/C33H32O4S/c1-33(2,3)37-29-11-7-10-27(22-29)31(26-14-12-25(13-15-26)24-8-5-4-6-9-24)20-21-38-30-18-16-28(17-19-30)36-23-32(34)35/h4-20,22H,21,23H2,1-3H3,(H,34,35)/b31-20+.

What are the key properties of 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?

2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 524.68 g/mol, XLogP of 8.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10324534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).