5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

C21H21ClO4 — CID 141379278

IUPAC5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cccc(Cl)c2C(c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/C21H21ClO4/c22-16-12-7-13-17-18(16)21(14-8-3-1-4-9-14,15-10-5-2-6-11-15)26-20(25-17)19(23)24/h1,3-4,7-9,12-13,15,20H,2,5-6,10-11H2,(H,23,24)
InChIKeyPSENGTANFKIEQA-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.98
Rot. Bonds3

About 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid

5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 141379278) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
PubChem CID141379278
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cccc(Cl)c2C(c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/C21H21ClO4/c22-16-12-7-13-17-18(16)21(14-8-3-1-4-9-14,15-10-5-2-6-11-15)26-20(25-17)19(23)24/h1,3-4,7-9,12-13,15,20H,2,5-6,10-11H2,(H,23,24)
InChIKeyPSENGTANFKIEQA-UHFFFAOYSA-N
XLogP4.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid (CID 141379278) is 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is O=C(O)C1Oc2cccc(Cl)c2C(c2ccccc2)(C2CCCCC2)O1.
What is the InChIKey of 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is PSENGTANFKIEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4/c22-16-12-7-13-17-18(16)21(14-8-3-1-4-9-14,15-10-5-2-6-11-15)26-20(25-17)19(23)24/h1,3-4,7-9,12-13,15,20H,2,5-6,10-11H2,(H,23,24).
What are the key properties of 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid?
5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 141379278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).