but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol

C30H34F4O3 — CID 143909075

About but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol

but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol (PubChem CID 143909075) has the molecular formula C30H34F4O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol
• PubChem CID: 143909075
• Molecular Formula: C30H34F4O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol
• SMILES: C=C(OC)/C(F)=C(/F)C(=C)OCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1.C=CCC
• InChI: InChI=1S/C26H26F4O3.C4H8/c1-15(32-3)23(27)24(28)16(2)33-14-17-4-6-18(7-5-17)21-12-13-22(26(30)25(21)29)19-8-10-20(31)11-9-19;1-3-4-2/h4-7,12-13,19-20,31H,1-2,8-11,14H2,3H3;3H,1,4H2,2H3/b24-23-
• InChIKey: NJSNQGWNBFJCND-DCXSSQDFSA-N
• XLogP: 8.57
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The IUPAC name of but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol (CID 143909075) is but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol.

What is the SMILES notation for but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The canonical SMILES for but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol is C=C(OC)/C(F)=C(/F)C(=C)OCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1.C=CCC.

What is the InChIKey of but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol?

The InChIKey is NJSNQGWNBFJCND-DCXSSQDFSA-N. The full InChI is InChI=1S/C26H26F4O3.C4H8/c1-15(32-3)23(27)24(28)16(2)33-14-17-4-6-18(7-5-17)21-12-13-22(26(30)25(21)29)19-8-10-20(31)11-9-19;1-3-4-2/h4-7,12-13,19-20,31H,1-2,8-11,14H2,3H3;3H,1,4H2,2H3/b24-23-;.

What are the key properties of but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol?

but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol has a molecular weight of 518.59 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol is sourced from PubChem (CID 143909075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).