5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

C22H20FN3O3 — CID 91297460

IUPAC5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESOc1ccc(-c2c(O)c(O)n(CCCn3ccnc3)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O3/c23-18-5-2-1-4-17(18)20-19(15-6-8-16(27)9-7-15)21(28)22(29)26(20)12-3-11-25-13-10-24-14-25/h1-2,4-10,13-14,27-29H,3,11-12H2
InChIKeyVXNGMZAHMJVZGD-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.36
Rot. Bonds6

About 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol

5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (PubChem CID 91297460) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
PubChem CID91297460
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol
SMILESOc1ccc(-c2c(O)c(O)n(CCCn3ccnc3)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O3/c23-18-5-2-1-4-17(18)20-19(15-6-8-16(27)9-7-15)21(28)22(29)26(20)12-3-11-25-13-10-24-14-25/h1-2,4-10,13-14,27-29H,3,11-12H2
InChIKeyVXNGMZAHMJVZGD-UHFFFAOYSA-N
XLogP4.36
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The IUPAC name of 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol (CID 91297460) is 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol.
What is the SMILES notation for 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The canonical SMILES for 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is Oc1ccc(-c2c(O)c(O)n(CCCn3ccnc3)c2-c2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
The InChIKey is VXNGMZAHMJVZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-18-5-2-1-4-17(18)20-19(15-6-8-16(27)9-7-15)21(28)22(29)26(20)12-3-11-25-13-10-24-14-25/h1-2,4-10,13-14,27-29H,3,11-12H2.
What are the key properties of 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol?
5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol has a molecular weight of 393.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrole-2,3-diol is sourced from PubChem (CID 91297460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).