4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid

C13H11ClN2O5 — CID 15611931

IUPAC4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
SMILESCOc1cc(OC)nc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H11ClN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-5-7(14)3-4-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyPFISGEXZDTYQHI-UHFFFAOYSA-N
MW310.69 g/mol
LogP2.64
Rot. Bonds5

About 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid

4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid (PubChem CID 15611931) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
PubChem CID15611931
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
SMILESCOc1cc(OC)nc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H11ClN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-5-7(14)3-4-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyPFISGEXZDTYQHI-UHFFFAOYSA-N
XLogP2.64
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid (CID 15611931) is 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid is COc1cc(OC)nc(Oc2cc(Cl)ccc2C(=O)O)n1.
What is the InChIKey of 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
The InChIKey is PFISGEXZDTYQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-5-7(14)3-4-8(9)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid?
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid has a molecular weight of 310.69 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 15611931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).