1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

C28H30F4O3 — CID 143909452

About 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (PubChem CID 143909452) has the molecular formula C28H30F4O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• PubChem CID: 143909452
• Molecular Formula: C28H30F4O3
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.21
• IUPAC Name: 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• SMILES: C=C(COC1CCC(c2ccc(-c3ccc(OC)cc3)c(F)c2F)CC1)/C(F)=C(/F)C(=C)OCC
• InChI: InChI=1S/C28H30F4O3/c1-5-34-18(3)26(30)25(29)17(2)16-35-22-12-8-20(9-13-22)24-15-14-23(27(31)28(24)32)19-6-10-21(33-4)11-7-19/h6-7,10-11,14-15,20,22H,2-3,5,8-9,12-13,16H2,1,4H3/b26-25-
• InChIKey: WMVILONEEYPADX-QPLCGJKRSA-N
• XLogP: 7.94
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The IUPAC name of 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (CID 143909452) is 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

What is the SMILES notation for 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The canonical SMILES for 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is C=C(COC1CCC(c2ccc(-c3ccc(OC)cc3)c(F)c2F)CC1)/C(F)=C(/F)C(=C)OCC.

What is the InChIKey of 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The InChIKey is WMVILONEEYPADX-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H30F4O3/c1-5-34-18(3)26(30)25(29)17(2)16-35-22-12-8-20(9-13-22)24-15-14-23(27(31)28(24)32)19-6-10-21(33-4)11-7-19/h6-7,10-11,14-15,20,22H,2-3,5,8-9,12-13,16H2,1,4H3/b26-25-.

What are the key properties of 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene has a molecular weight of 490.54 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3Z)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 143909452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).