4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid

C20H17ClN2O3 — CID 95918125

IUPAC4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClN2O3/c1-3-17-12(2)22-18(13-4-8-15(21)9-5-13)23-19(17)26-16-10-6-14(7-11-16)20(24)25/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyWFMDVGIJMNGHCG-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.16
Rot. Bonds5

About 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid

4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid (PubChem CID 95918125) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid
PubChem CID95918125
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17ClN2O3/c1-3-17-12(2)22-18(13-4-8-15(21)9-5-13)23-19(17)26-16-10-6-14(7-11-16)20(24)25/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyWFMDVGIJMNGHCG-UHFFFAOYSA-N
XLogP5.16
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid (CID 95918125) is 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid is CCc1c(C)nc(-c2ccc(Cl)cc2)nc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid?
The InChIKey is WFMDVGIJMNGHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-3-17-12(2)22-18(13-4-8-15(21)9-5-13)23-19(17)26-16-10-6-14(7-11-16)20(24)25/h4-11H,3H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid?
4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid has a molecular weight of 368.82 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 95918125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).