3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid

C14H14N2O4 — CID 62700677

IUPAC3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1ncccn1
InChIInChI=1S/C14H14N2O4/c1-2-19-12-8-10(14(17)18)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyLBLXDSCJVSLDBN-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.15
Rot. Bonds6

About 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid

3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid (PubChem CID 62700677) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
PubChem CID62700677
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1ncccn1
InChIInChI=1S/C14H14N2O4/c1-2-19-12-8-10(14(17)18)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyLBLXDSCJVSLDBN-UHFFFAOYSA-N
XLogP2.15
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 16769585
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid (CID 62700677) is 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCc1ncccn1.
What is the InChIKey of 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid?
The InChIKey is LBLXDSCJVSLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-19-12-8-10(14(17)18)4-5-11(12)20-9-13-15-6-3-7-16-13/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid?
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 62700677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).