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

C41H40O10S2 — CID 59914319

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

(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 59914319) has the molecular formula C41H40O10S2 and a molecular weight of 756.90 g/mol. Its IUPAC name is (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 59914319
• Molecular Formula: C41H40O10S2
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.21
• IUPAC Name: (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]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(OCC(CSc2ccccc2)OC(=O)/C=C\C(=O)O)cc1
• InChI: InChI=1S/C41H40O10S2/c1-41(2,29-13-17-31(18-14-29)48-25-33(50-39(46)23-21-37(42)43)27-52-35-9-5-3-6-10-35)30-15-19-32(20-16-30)49-26-34(51-40(47)24-22-38(44)45)28-53-36-11-7-4-8-12-36/h3-24,33-34H,25-28H2,1-2H3,(H,42,43)(H,44,45)/b23-21-,24-22-
• InChIKey: IXCYNNSDCBLFNO-SXAUZNKPSA-N
• XLogP: 7.46
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	7.46
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 (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid (CID 59914319) is (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid.

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

The canonical SMILES for (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]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(OCC(CSc2ccccc2)OC(=O)/C=C\C(=O)O)cc1.

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

The InChIKey is IXCYNNSDCBLFNO-SXAUZNKPSA-N. The full InChI is InChI=1S/C41H40O10S2/c1-41(2,29-13-17-31(18-14-29)48-25-33(50-39(46)23-21-37(42)43)27-52-35-9-5-3-6-10-35)30-15-19-32(20-16-30)49-26-34(51-40(47)24-22-38(44)45)28-53-36-11-7-4-8-12-36/h3-24,33-34H,25-28H2,1-2H3,(H,42,43)(H,44,45)/b23-21-,24-22-.

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

(Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 756.90 g/mol, XLogP of 7.46, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[1-[4-[2-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 59914319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).