4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate

C47H63ClO9S — CID 176768128

About 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768128) has the molecular formula C47H63ClO9S and a molecular weight of 839.53 g/mol. Its IUPAC name is 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768128
• Molecular Formula: C47H63ClO9S
• Molecular Weight: 839.53 g/mol
• Exact Mass: 838.39
• IUPAC Name: 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
• SMILES: COc1ccc(OC(=O)C2CCC(C(=O)OC3CCC(C4CCC(OOC5CCC(C6CCC(OC)CC6)CC5)CC4)CC3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1
• InChI: InChI=1S/C47H63ClO9S/c1-52-37-16-7-30(8-17-37)32-11-20-39(21-12-32)56-57-40-22-13-33(14-23-40)31-9-18-38(19-10-31)54-46(50)34-3-5-35(6-4-34)47(51)55-43-26-24-41(53-2)29-36(43)15-25-42(49)44-27-28-45(48)58-44/h15,24-35,37-40H,3-14,16-23H2,1-2H3/b25-15+
• InChIKey: SWDFSXNJOAMTNY-MFKUBSTISA-N
• XLogP: 11.39
• TPSA: 106.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.53
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate (CID 176768128) is 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate is COc1ccc(OC(=O)C2CCC(C(=O)OC3CCC(C4CCC(OOC5CCC(C6CCC(OC)CC6)CC5)CC4)CC3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1.

What is the InChIKey of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is SWDFSXNJOAMTNY-MFKUBSTISA-N. The full InChI is InChI=1S/C47H63ClO9S/c1-52-37-16-7-30(8-17-37)32-11-20-39(21-12-32)56-57-40-22-13-33(14-23-40)31-9-18-38(19-10-31)54-46(50)34-3-5-35(6-4-34)47(51)55-43-26-24-41(53-2)29-36(43)15-25-42(49)44-27-28-45(48)58-44/h15,24-35,37-40H,3-14,16-23H2,1-2H3/b25-15+.

What are the key properties of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 839.53 g/mol, XLogP of 11.39, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).