pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate

C20H16ClNO3 — CID 1314848

IUPACpyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate
SMILESO=C(OCc1ccccn1)c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C20H16ClNO3/c21-18-9-1-2-10-19(18)24-13-15-6-5-7-16(12-15)20(23)25-14-17-8-3-4-11-22-17/h1-12H,13-14H2
InChIKeyOBNSRPBXCXVGKD-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.67
Rot. Bonds6

About pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate

pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate (PubChem CID 1314848) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate
PubChem CID1314848
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Namepyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate
SMILESO=C(OCc1ccccn1)c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C20H16ClNO3/c21-18-9-1-2-10-19(18)24-13-15-6-5-7-16(12-15)20(23)25-14-17-8-3-4-11-22-17/h1-12H,13-14H2
InChIKeyOBNSRPBXCXVGKD-UHFFFAOYSA-N
XLogP4.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate?
The IUPAC name of pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate (CID 1314848) is pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate?
The canonical SMILES for pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate is O=C(OCc1ccccn1)c1cccc(COc2ccccc2Cl)c1.
What is the InChIKey of pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate?
The InChIKey is OBNSRPBXCXVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-18-9-1-2-10-19(18)24-13-15-6-5-7-16(12-15)20(23)25-14-17-8-3-4-11-22-17/h1-12H,13-14H2.
What are the key properties of pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate?
pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate has a molecular weight of 353.81 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-[(2-chlorophenoxy)methyl]benzoate is sourced from PubChem (CID 1314848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).