4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol

C18H17FN2O2 — CID 42642721

IUPAC4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
SMILESCCC(c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1
InChIInChI=1S/C18H17FN2O2/c1-2-16(21-8-7-20-11-21)14-5-3-12(9-15(14)19)13-4-6-17(22)18(23)10-13/h3-11,16,22-23H,2H2,1H3
InChIKeyIVAOTTMLCUZLOK-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol

4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol (PubChem CID 42642721) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
PubChem CID42642721
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol
SMILESCCC(c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1
InChIInChI=1S/C18H17FN2O2/c1-2-16(21-8-7-20-11-21)14-5-3-12(9-15(14)19)13-4-6-17(22)18(23)10-13/h3-11,16,22-23H,2H2,1H3
InChIKeyIVAOTTMLCUZLOK-UHFFFAOYSA-N
XLogP4.10
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

rac-4''-(1-Imidazol-1-yl-propyl)-biphenyl-3,4-diol
CID 42642718
4''-(1H-Imidazol-1-yl-propyl)-biphenyl-4-ol
CID 42642716
rac-4''-(1-Imidazol-1-yl-propyl)-biphenyl-3-ol
CID 42642717
rac-4''-(1-Imidazol-1-yl-propyl)-biphenyl-3,5-diol
CID 42642719
7-(1-(1H-imidazol-1-yl)ethyl)-9H-fluoren-2-ol
CID 44586828
4-[1,1-Bis(4-hydroxyphenyl)-3-imidazol-1-ylprop-1-en-2-yl]-2-fluorophenol
CID 129137246
4-[1-(4-Hydroxyphenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl]phenol
CID 129137293
3-[1,1-Bis(4-hydroxyphenyl)-3-imidazol-1-ylprop-1-en-2-yl]phenol
CID 129137300
4-[1,1-Bis(4-hydroxyphenyl)-3-imidazol-1-ylprop-1-en-2-yl]phenol
CID 129137306
4-[4-(1H-imidazol-1-ylmethyl)phenyl]benzene-1,2-diol
CID 23644762
rac-3''-Fluoro-4''-(1-imidazol-1-yl-propyl)-biphenyl-4-ol
CID 42642720
rac-4''-(1-Imidazol-1-yl-propyl)-3,5-dimethyl-biphenyl-4-ol
CID 42642761

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The IUPAC name of 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol (CID 42642721) is 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol is CCC(c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1.
What is the InChIKey of 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
The InChIKey is IVAOTTMLCUZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-16(21-8-7-20-11-21)14-5-3-12(9-15(14)19)13-4-6-17(22)18(23)10-13/h3-11,16,22-23H,2H2,1H3.
What are the key properties of 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol?
4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol has a molecular weight of 312.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 42642721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).