2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid

C18H14ClN3O4 — CID 169400270

IUPAC2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-14(19)13(9-10)17(23)24/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyXLLDLRFAEIXNEB-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.67
Rot. Bonds5

About 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid

2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid (PubChem CID 169400270) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
PubChem CID169400270
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-14(19)13(9-10)17(23)24/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyXLLDLRFAEIXNEB-UHFFFAOYSA-N
XLogP3.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid (CID 169400270) is 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid is CCOC(=O)c1n[nH]nc1-c1ccccc1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid?
The InChIKey is XLLDLRFAEIXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-2-26-18(25)16-15(20-22-21-16)12-6-4-3-5-11(12)10-7-8-14(19)13(9-10)17(23)24/h3-9H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid?
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid has a molecular weight of 371.78 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 169400270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).