(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

C32H38O13S2 — CID 23389955

About (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23389955) has the molecular formula C32H38O13S2 and a molecular weight of 694.78 g/mol. Its IUPAC name is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 23389955
• Molecular Formula: C32H38O13S2
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.18
• IUPAC Name: (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CSCCOCC(COc1ccc(Oc2ccc(OCC(COCCSC)OC(=O)/C=C/C(=O)O)cc2)cc1)OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C32H38O13S2/c1-46-17-15-39-19-27(44-31(37)13-11-29(33)34)21-41-23-3-7-25(8-4-23)43-26-9-5-24(6-10-26)42-22-28(20-40-16-18-47-2)45-32(38)14-12-30(35)36/h3-14,27-28H,15-22H2,1-2H3,(H,33,34)(H,35,36)/b13-11+,14-12+
• InChIKey: WXQGHRCBQMBMEB-PHEQNACWSA-N
• XLogP: 4.10
• TPSA: 173.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid (CID 23389955) is (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is CSCCOCC(COc1ccc(Oc2ccc(OCC(COCCSC)OC(=O)/C=C/C(=O)O)cc2)cc1)OC(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is WXQGHRCBQMBMEB-PHEQNACWSA-N. The full InChI is InChI=1S/C32H38O13S2/c1-46-17-15-39-19-27(44-31(37)13-11-29(33)34)21-41-23-3-7-25(8-4-23)43-26-9-5-24(6-10-26)42-22-28(20-40-16-18-47-2)45-32(38)14-12-30(35)36/h3-14,27-28H,15-22H2,1-2H3,(H,33,34)(H,35,36)/b13-11+,14-12+.

What are the key properties of (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid?

(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 694.78 g/mol, XLogP of 4.10, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(2-methylsulfanylethoxy)propoxy]phenoxy]phenoxy]-3-(2-methylsulfanylethoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23389955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).