(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate

C20H17ClN2O4 — CID 97014707

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)[C@@H](c1ccccc1)n1cccn1
InChIInChI=1S/C20H17ClN2O4/c21-17-9-15-11-25-13-27-19(15)16(10-17)12-26-20(24)18(23-8-4-7-22-23)14-5-2-1-3-6-14/h1-10,18H,11-13H2/t18-/m1/s1
InChIKeyJQEQPRUTXSPTFW-GOSISDBHSA-N
MW384.82 g/mol
LogP3.74
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate (PubChem CID 97014707) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
PubChem CID97014707
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)[C@@H](c1ccccc1)n1cccn1
InChIInChI=1S/C20H17ClN2O4/c21-17-9-15-11-25-13-27-19(15)16(10-17)12-26-20(24)18(23-8-4-7-22-23)14-5-2-1-3-6-14/h1-10,18H,11-13H2/t18-/m1/s1
InChIKeyJQEQPRUTXSPTFW-GOSISDBHSA-N
XLogP3.74
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate (CID 97014707) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate is O=C(OCc1cc(Cl)cc2c1OCOC2)[C@@H](c1ccccc1)n1cccn1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate?
The InChIKey is JQEQPRUTXSPTFW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c21-17-9-15-11-25-13-27-19(15)16(10-17)12-26-20(24)18(23-8-4-7-22-23)14-5-2-1-3-6-14/h1-10,18H,11-13H2/t18-/m1/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate has a molecular weight of 384.82 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate is sourced from PubChem (CID 97014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).