2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C18H16ClN3O3 — CID 90407372

IUPAC2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCCOc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C18H16ClN3O3/c1-3-25-15-9-12(19)4-5-13(15)17-16(21-10-22(17)2)14-8-11(18(23)24)6-7-20-14/h4-10H,3H2,1-2H3,(H,23,24)
InChIKeyLPZRXVYRMUKTQA-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.90
Rot. Bonds5

About 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407372) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407372
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCCOc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C18H16ClN3O3/c1-3-25-15-9-12(19)4-5-13(15)17-16(21-10-22(17)2)14-8-11(18(23)24)6-7-20-14/h4-10H,3H2,1-2H3,(H,23,24)
InChIKeyLPZRXVYRMUKTQA-UHFFFAOYSA-N
XLogP3.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407372) is 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is CCOc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C.
What is the InChIKey of 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is LPZRXVYRMUKTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-25-15-9-12(19)4-5-13(15)17-16(21-10-22(17)2)14-8-11(18(23)24)6-7-20-14/h4-10H,3H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 357.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).