(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid

C50H50O10S2 — CID 23389930

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

(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23389930) has the molecular formula C50H50O10S2 and a molecular weight of 875.07 g/mol. Its IUPAC name is (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 23389930
• Molecular Formula: C50H50O10S2
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.28
• IUPAC Name: (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CC(C)(c1ccc(OCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)cc1)c1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)/C=C/C(=O)O)cc2)cc1
• InChI: InChI=1S/C50H50O10S2/c1-49(2,37-19-23-39(24-20-37)57-31-41(59-47(55)29-27-45(51)52)33-61-43-11-7-5-8-12-43)35-15-17-36(18-16-35)50(3,4)38-21-25-40(26-22-38)58-32-42(60-48(56)30-28-46(53)54)34-62-44-13-9-6-10-14-44/h5-30,41-42H,31-34H2,1-4H3,(H,51,52)(H,53,54)/b29-27+,30-28+
• InChIKey: SPSCUCRXJBLQDV-QAVVBOBSSA-N
• XLogP: 9.79
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 23389930) is (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

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

The canonical SMILES for (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is CC(C)(c1ccc(OCC(CSc2ccccc2)OC(=O)/C=C/C(=O)O)cc1)c1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)/C=C/C(=O)O)cc2)cc1.

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

The InChIKey is SPSCUCRXJBLQDV-QAVVBOBSSA-N. The full InChI is InChI=1S/C50H50O10S2/c1-49(2,37-19-23-39(24-20-37)57-31-41(59-47(55)29-27-45(51)52)33-61-43-11-7-5-8-12-43)35-15-17-36(18-16-35)50(3,4)38-21-25-40(26-22-38)58-32-42(60-48(56)30-28-46(53)54)34-62-44-13-9-6-10-14-44/h5-30,41-42H,31-34H2,1-4H3,(H,51,52)(H,53,54)/b29-27+,30-28+.

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

(E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 875.07 g/mol, XLogP of 9.79, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[4-[2-[4-[2-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23389930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).