2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid

C18H18N4O3 — CID 653166

IUPAC2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1
InChIInChI=1S/C18H18N4O3/c1-3-16(18(23)24)22-20-17(19-21-22)14-6-4-12(5-7-14)13-8-10-15(25-2)11-9-13/h4-11,16H,3H2,1-2H3,(H,23,24)
InChIKeyJRNADSIBOUZAKH-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.05
Rot. Bonds6

About 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid

2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 653166) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID653166
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1
InChIInChI=1S/C18H18N4O3/c1-3-16(18(23)24)22-20-17(19-21-22)14-6-4-12(5-7-14)13-8-10-15(25-2)11-9-13/h4-11,16H,3H2,1-2H3,(H,23,24)
InChIKeyJRNADSIBOUZAKH-UHFFFAOYSA-N
XLogP3.05
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid (CID 653166) is 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid is CCC(C(=O)O)n1nnc(-c2ccc(-c3ccc(OC)cc3)cc2)n1.
What is the InChIKey of 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is JRNADSIBOUZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-16(18(23)24)22-20-17(19-21-22)14-6-4-12(5-7-14)13-8-10-15(25-2)11-9-13/h4-11,16H,3H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid?
2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 338.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 653166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).