benzyl 3-(2-chloropyrimidin-4-yl)benzoate

C18H13ClN2O2 — CID 44754977

IUPACbenzyl 3-(2-chloropyrimidin-4-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C18H13ClN2O2/c19-18-20-10-9-16(21-18)14-7-4-8-15(11-14)17(22)23-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyOOGUOXVGVVUJMD-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.15
Rot. Bonds4

About benzyl 3-(2-chloropyrimidin-4-yl)benzoate

benzyl 3-(2-chloropyrimidin-4-yl)benzoate (PubChem CID 44754977) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is benzyl 3-(2-chloropyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(2-chloropyrimidin-4-yl)benzoate
PubChem CID44754977
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Namebenzyl 3-(2-chloropyrimidin-4-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C18H13ClN2O2/c19-18-20-10-9-16(21-18)14-7-4-8-15(11-14)17(22)23-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyOOGUOXVGVVUJMD-UHFFFAOYSA-N
XLogP4.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
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benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
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argon;(3-chlorophenyl)methyl benzoate
CID 174492322
benzyl 3-aminobenzoate;methanol
CID 142867139
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CID 54290465

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-chloropyrimidin-4-yl)benzoate?
The IUPAC name of benzyl 3-(2-chloropyrimidin-4-yl)benzoate (CID 44754977) is benzyl 3-(2-chloropyrimidin-4-yl)benzoate.
What is the SMILES notation for benzyl 3-(2-chloropyrimidin-4-yl)benzoate?
The canonical SMILES for benzyl 3-(2-chloropyrimidin-4-yl)benzoate is O=C(OCc1ccccc1)c1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of benzyl 3-(2-chloropyrimidin-4-yl)benzoate?
The InChIKey is OOGUOXVGVVUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-18-20-10-9-16(21-18)14-7-4-8-15(11-14)17(22)23-12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of benzyl 3-(2-chloropyrimidin-4-yl)benzoate?
benzyl 3-(2-chloropyrimidin-4-yl)benzoate has a molecular weight of 324.77 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-chloropyrimidin-4-yl)benzoate is sourced from PubChem (CID 44754977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).