2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene

C27H35F3O2 — CID 143909145

About 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene

2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene (PubChem CID 143909145) has the molecular formula C27H35F3O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene
• PubChem CID: 143909145
• Molecular Formula: C27H35F3O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene
• SMILES: C=C(/C=C(/F)C(=C)COC1CCC(c2ccc(C3CCC(C)CC3)c(F)c2F)CC1)OC
• InChI: InChI=1S/C27H35F3O2/c1-17-5-7-20(8-6-17)23-13-14-24(27(30)26(23)29)21-9-11-22(12-10-21)32-16-18(2)25(28)15-19(3)31-4/h13-15,17,20-22H,2-3,5-12,16H2,1,4H3/b25-15+
• InChIKey: MTXPTBDHKJUAOV-MFKUBSTISA-N
• XLogP: 7.87
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene?

The IUPAC name of 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene (CID 143909145) is 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene?

The canonical SMILES for 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene is C=C(/C=C(/F)C(=C)COC1CCC(c2ccc(C3CCC(C)CC3)c(F)c2F)CC1)OC.

What is the InChIKey of 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene?

The InChIKey is MTXPTBDHKJUAOV-MFKUBSTISA-N. The full InChI is InChI=1S/C27H35F3O2/c1-17-5-7-20(8-6-17)23-13-14-24(27(30)26(23)29)21-9-11-22(12-10-21)32-16-18(2)25(28)15-19(3)31-4/h13-15,17,20-22H,2-3,5-12,16H2,1,4H3/b25-15+.

What are the key properties of 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene?

2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene has a molecular weight of 448.57 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 143909145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).