(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

C20H20Cl2N2O3 — CID 6681506

IUPAC(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)Cn2cnc(Cl)c2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c21-19-20(22)24(12-23-19)10-16(26)17(14-4-2-1-3-5-14)18(27)15-8-6-13(11-25)7-9-15/h1-9,12,16-18,25-27H,10-11H2/t16-,17-,18+/m1/s1
InChIKeyZWGLOWDBSSYTPW-KURKYZTESA-N
MW407.30 g/mol
LogP3.56
Rot. Bonds7

About (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (PubChem CID 6681506) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
PubChem CID6681506
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)Cn2cnc(Cl)c2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c21-19-20(22)24(12-23-19)10-16(26)17(14-4-2-1-3-5-14)18(27)15-8-6-13(11-25)7-9-15/h1-9,12,16-18,25-27H,10-11H2/t16-,17-,18+/m1/s1
InChIKeyZWGLOWDBSSYTPW-KURKYZTESA-N
XLogP3.56
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The IUPAC name of (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (CID 6681506) is (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The canonical SMILES for (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is OCc1ccc([C@H](O)[C@H](c2ccccc2)[C@H](O)Cn2cnc(Cl)c2Cl)cc1.
What is the InChIKey of (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The InChIKey is ZWGLOWDBSSYTPW-KURKYZTESA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-19-20(22)24(12-23-19)10-16(26)17(14-4-2-1-3-5-14)18(27)15-8-6-13(11-25)7-9-15/h1-9,12,16-18,25-27H,10-11H2/t16-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol has a molecular weight of 407.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is sourced from PubChem (CID 6681506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).