2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid

C18H12F2N6O3 — CID 139312267

IUPAC2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc(Oc3cc(F)ccc3F)c(-n3cnnn3)c2)nc1C(=O)O
InChIInChI=1S/C18H12F2N6O3/c1-9-16(18(27)28)23-17(22-9)10-2-5-14(13(6-10)26-8-21-24-25-26)29-15-7-11(19)3-4-12(15)20/h2-8H,1H3,(H,22,23)(H,27,28)
InChIKeyJRDVFYXSAPOCBH-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid

2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 139312267) has the molecular formula C18H12F2N6O3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID139312267
Molecular FormulaC18H12F2N6O3
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC Name2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc(Oc3cc(F)ccc3F)c(-n3cnnn3)c2)nc1C(=O)O
InChIInChI=1S/C18H12F2N6O3/c1-9-16(18(27)28)23-17(22-9)10-2-5-14(13(6-10)26-8-21-24-25-26)29-15-7-11(19)3-4-12(15)20/h2-8H,1H3,(H,22,23)(H,27,28)
InChIKeyJRDVFYXSAPOCBH-UHFFFAOYSA-N
XLogP3.13
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 139312267) is 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c(-c2ccc(Oc3cc(F)ccc3F)c(-n3cnnn3)c2)nc1C(=O)O.
What is the InChIKey of 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is JRDVFYXSAPOCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O3/c1-9-16(18(27)28)23-17(22-9)10-2-5-14(13(6-10)26-8-21-24-25-26)29-15-7-11(19)3-4-12(15)20/h2-8H,1H3,(H,22,23)(H,27,28).
What are the key properties of 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 398.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorophenoxy)-3-(tetrazol-1-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 139312267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).