[(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate

C27H27F3O4 — CID 143909022

About [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate

[(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 143909022) has the molecular formula C27H27F3O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate
• PubChem CID: 143909022
• Molecular Formula: C27H27F3O4
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.19
• IUPAC Name: [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate
• SMILES: C=C(/C=C(/F)C(=C)OCC)OC(=O)C1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C27H27F3O4/c1-4-33-17(3)24(28)15-16(2)34-27(32)20-7-5-18(6-8-20)22-13-14-23(26(30)25(22)29)19-9-11-21(31)12-10-19/h9-15,18,20,31H,2-8H2,1H3/b24-15+
• InChIKey: LZXQTUGYQOOJDZ-BUVRLJJBSA-N
• XLogP: 7.07
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate?

The IUPAC name of [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate (CID 143909022) is [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate is C=C(/C=C(/F)C(=C)OCC)OC(=O)C1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1.

What is the InChIKey of [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate?

The InChIKey is LZXQTUGYQOOJDZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H27F3O4/c1-4-33-17(3)24(28)15-16(2)34-27(32)20-7-5-18(6-8-20)22-13-14-23(26(30)25(22)29)19-9-11-21(31)12-10-19/h9-15,18,20,31H,2-8H2,1H3/b24-15+.

What are the key properties of [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate?

[(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143909022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).