[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate

C20H16ClNO2 — CID 162669343

IUPAC[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1
InChIInChI=1S/C20H16ClNO2/c1-14(23)24-18-11-7-16(8-12-18)20(19-4-2-3-13-22-19)15-5-9-17(21)10-6-15/h2-13,20H,1H3
InChIKeyJXCVSEMZVDRFRA-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.84
Rot. Bonds4

About [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate

[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate (PubChem CID 162669343) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate
PubChem CID162669343
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1
InChIInChI=1S/C20H16ClNO2/c1-14(23)24-18-11-7-16(8-12-18)20(19-4-2-3-13-22-19)15-5-9-17(21)10-6-15/h2-13,20H,1H3
InChIKeyJXCVSEMZVDRFRA-UHFFFAOYSA-N
XLogP4.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The IUPAC name of [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate (CID 162669343) is [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(Cl)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The InChIKey is JXCVSEMZVDRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c1-14(23)24-18-11-7-16(8-12-18)20(19-4-2-3-13-22-19)15-5-9-17(21)10-6-15/h2-13,20H,1H3.
What are the key properties of [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate?
[4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate has a molecular weight of 337.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenyl] acetate is sourced from PubChem (CID 162669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).