4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid

C24H19ClN4O5 — CID 155519859

IUPAC4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H19ClN4O5/c1-15(33-19-10-12-21(13-11-19)34-20-8-6-18(25)7-9-20)22(30)14-29-27-23(26-28-29)16-2-4-17(5-3-16)24(31)32/h2-13,15H,14H2,1H3,(H,31,32)
InChIKeyAWAUPZPXGAJICZ-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.52
Rot. Bonds9

About 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid

4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid (PubChem CID 155519859) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
PubChem CID155519859
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H19ClN4O5/c1-15(33-19-10-12-21(13-11-19)34-20-8-6-18(25)7-9-20)22(30)14-29-27-23(26-28-29)16-2-4-17(5-3-16)24(31)32/h2-13,15H,14H2,1H3,(H,31,32)
InChIKeyAWAUPZPXGAJICZ-UHFFFAOYSA-N
XLogP4.52
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid (CID 155519859) is 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid is CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The InChIKey is AWAUPZPXGAJICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-15(33-19-10-12-21(13-11-19)34-20-8-6-18(25)7-9-20)22(30)14-29-27-23(26-28-29)16-2-4-17(5-3-16)24(31)32/h2-13,15H,14H2,1H3,(H,31,32).
What are the key properties of 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid?
4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid has a molecular weight of 478.89 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-(4-chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 155519859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).