7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid

C22H24ClNO4 — CID 172750247

IUPAC7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid
SMILESCC1OC(C)(C2CCC(c3ccccn3)CC2)Oc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C22H24ClNO4/c1-13-20-17(21(25)26)11-16(23)12-19(20)28-22(2,27-13)15-8-6-14(7-9-15)18-5-3-4-10-24-18/h3-5,10-15H,6-9H2,1-2H3,(H,25,26)
InChIKeyKGSJYWRCRICJBJ-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.59
Rot. Bonds3

About 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid

7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid (PubChem CID 172750247) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid
PubChem CID172750247
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid
SMILESCC1OC(C)(C2CCC(c3ccccn3)CC2)Oc2cc(Cl)cc(C(=O)O)c21
InChIInChI=1S/C22H24ClNO4/c1-13-20-17(21(25)26)11-16(23)12-19(20)28-22(2,27-13)15-8-6-14(7-9-15)18-5-3-4-10-24-18/h3-5,10-15H,6-9H2,1-2H3,(H,25,26)
InChIKeyKGSJYWRCRICJBJ-UHFFFAOYSA-N
XLogP5.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid (CID 172750247) is 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid is CC1OC(C)(C2CCC(c3ccccn3)CC2)Oc2cc(Cl)cc(C(=O)O)c21.
What is the InChIKey of 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid?
The InChIKey is KGSJYWRCRICJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-13-20-17(21(25)26)11-16(23)12-19(20)28-22(2,27-13)15-8-6-14(7-9-15)18-5-3-4-10-24-18/h3-5,10-15H,6-9H2,1-2H3,(H,25,26).
What are the key properties of 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid?
7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid has a molecular weight of 401.89 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4-dimethyl-2-(4-pyridin-2-ylcyclohexyl)-4H-1,3-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 172750247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).