(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile

C21H19N3O2 — CID 44564206

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H19N3O2/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)26-21)24-11-10-23-20(24)15-6-4-3-5-7-15/h3-12,18-19,25H,1-2H3/t18-,19+/m1/s1
InChIKeyAHBKXQFEGKICII-MOPGFXCFSA-N
MW345.40 g/mol
LogP3.54
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 44564206) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID44564206
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIInChI=1S/C21H19N3O2/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)26-21)24-11-10-23-20(24)15-6-4-3-5-7-15/h3-12,18-19,25H,1-2H3/t18-,19+/m1/s1
InChIKeyAHBKXQFEGKICII-MOPGFXCFSA-N
XLogP3.54
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 44564206) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is AHBKXQFEGKICII-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-21(2)19(25)18(16-12-14(13-22)8-9-17(16)26-21)24-11-10-23-20(24)15-6-4-3-5-7-15/h3-12,18-19,25H,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-phenylimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 44564206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).