(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol

C25H30F2INO — CID 89271848

IUPAC(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol
SMILESCC(C)=C/C(C)=C/CCCC(I)CC(C)(O)c1ccc(-c2ccc(F)cn2)cc1F
InChIInChI=1S/C25H30F2INO/c1-17(2)13-18(3)7-5-6-8-21(28)15-25(4,30)22-11-9-19(14-23(22)27)24-12-10-20(26)16-29-24/h7,9-14,16,21,30H,5-6,8,15H2,1-4H3/b18-7+
InChIKeyIRPMUDHWQKGHDC-CNHKJKLMSA-N
MW525.42 g/mol
LogP7.51
Rot. Bonds9

About (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol

(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol (PubChem CID 89271848) has the molecular formula C25H30F2INO and a molecular weight of 525.42 g/mol. Its IUPAC name is (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol.

Molecular Properties

Compound Name(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol
PubChem CID89271848
Molecular FormulaC25H30F2INO
Molecular Weight525.42 g/mol
Exact Mass525.13
IUPAC Name(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol
SMILESCC(C)=C/C(C)=C/CCCC(I)CC(C)(O)c1ccc(-c2ccc(F)cn2)cc1F
InChIInChI=1S/C25H30F2INO/c1-17(2)13-18(3)7-5-6-8-21(28)15-25(4,30)22-11-9-19(14-23(22)27)24-12-10-20(26)16-29-24/h7,9-14,16,21,30H,5-6,8,15H2,1-4H3/b18-7+
InChIKeyIRPMUDHWQKGHDC-CNHKJKLMSA-N
XLogP7.51
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol with MolForge

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Related Compounds

1-(5-tert-butyl-1H-imidazol-2-yl)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 59161979
5-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
CID 130181966
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
1-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]ethanone
CID 59162014
1-amino-2-(2,4-difluorophenyl)propan-2-ol;hydrochloride
CID 54593269
1-(4-chloro-2-fluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanol
CID 83124846
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
CID 59330244
2-(4-chloro-2-fluorophenyl)-1-(4-fluorophenyl)propan-2-ol
CID 114833204
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086
7-[6-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263996
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methylpyridine
CID 59330238

Frequently Asked Questions

What is the IUPAC name of (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol?
The IUPAC name of (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol (CID 89271848) is (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol.
What is the SMILES notation for (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol?
The canonical SMILES for (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol is CC(C)=C/C(C)=C/CCCC(I)CC(C)(O)c1ccc(-c2ccc(F)cn2)cc1F.
What is the InChIKey of (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol?
The InChIKey is IRPMUDHWQKGHDC-CNHKJKLMSA-N. The full InChI is InChI=1S/C25H30F2INO/c1-17(2)13-18(3)7-5-6-8-21(28)15-25(4,30)22-11-9-19(14-23(22)27)24-12-10-20(26)16-29-24/h7,9-14,16,21,30H,5-6,8,15H2,1-4H3/b18-7+.
What are the key properties of (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol?
(8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol has a molecular weight of 525.42 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]-4-iodo-9,11-dimethyldodeca-8,10-dien-2-ol is sourced from PubChem (CID 89271848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).