1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate

C31H32O7S — CID 176768207

About 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate

1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768207) has the molecular formula C31H32O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768207
• Molecular Formula: C31H32O7S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: COCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3cccs3)CC2)cc1
• InChI: InChI=1S/C31H32O7S/c1-35-18-17-21-5-12-25(13-6-21)37-30(33)22-7-9-23(10-8-22)31(34)38-28-16-14-26(36-2)20-24(28)11-15-27(32)29-4-3-19-39-29/h3-6,11-16,19-20,22-23H,7-10,17-18H2,1-2H3/b15-11+
• InChIKey: XIWJVNQRHZXVPC-RVDMUPIBSA-N
• XLogP: 6.16
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 176768207) is 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is COCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3cccs3)CC2)cc1.

What is the InChIKey of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is XIWJVNQRHZXVPC-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H32O7S/c1-35-18-17-21-5-12-25(13-6-21)37-30(33)22-7-9-23(10-8-22)31(34)38-28-16-14-26(36-2)20-24(28)11-15-27(32)29-4-3-19-39-29/h3-6,11-16,19-20,22-23H,7-10,17-18H2,1-2H3/b15-11+.

What are the key properties of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?

1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 548.66 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).