(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C22H18ClN3O3 — CID 70835207

IUPAC(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(-c3ccc(Cl)cc3)nn2)[C@@H]1O
InChIInChI=1S/C22H18ClN3O3/c1-22(2)21(27)20(16-11-13(12-24)3-9-18(16)29-22)28-19-10-8-17(25-26-19)14-4-6-15(23)7-5-14/h3-11,20-21,27H,1-2H3/t20-,21+/m1/s1
InChIKeyNSQKUFHHYUINLM-RTWAWAEBSA-N
MW407.86 g/mol
LogP4.32
Rot. Bonds3

About (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 70835207) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID70835207
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(-c3ccc(Cl)cc3)nn2)[C@@H]1O
InChIInChI=1S/C22H18ClN3O3/c1-22(2)21(27)20(16-11-13(12-24)3-9-18(16)29-22)28-19-10-8-17(25-26-19)14-4-6-15(23)7-5-14/h3-11,20-21,27H,1-2H3/t20-,21+/m1/s1
InChIKeyNSQKUFHHYUINLM-RTWAWAEBSA-N
XLogP4.32
TPSA88.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 70835207) is (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(-c3ccc(Cl)cc3)nn2)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is NSQKUFHHYUINLM-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-22(2)21(27)20(16-11-13(12-24)3-9-18(16)29-22)28-19-10-8-17(25-26-19)14-4-6-15(23)7-5-14/h3-11,20-21,27H,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 407.86 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 70835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).