pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride

C20H17Cl2NO2 — CID 3038983

IUPACpyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCl.O=C(OCc1ccccn1)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClNO2.ClH/c21-20(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19(23)24-15-18-13-7-8-14-22-18;/h1-14H,15H2;1H
InChIKeyZKQPZURJQGTEOH-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.73
Rot. Bonds5

About pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride

pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride (PubChem CID 3038983) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride
PubChem CID3038983
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Namepyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride
SMILESCl.O=C(OCc1ccccn1)C(Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClNO2.ClH/c21-20(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19(23)24-15-18-13-7-8-14-22-18;/h1-14H,15H2;1H
InChIKeyZKQPZURJQGTEOH-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride?
The IUPAC name of pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride (CID 3038983) is pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride.
What is the SMILES notation for pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride?
The canonical SMILES for pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride is Cl.O=C(OCc1ccccn1)C(Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride?
The InChIKey is ZKQPZURJQGTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2.ClH/c21-20(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19(23)24-15-18-13-7-8-14-22-18;/h1-14H,15H2;1H.
What are the key properties of pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride?
pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride has a molecular weight of 374.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate;hydrochloride is sourced from PubChem (CID 3038983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).