3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid

C33H23ClFN5O3 — CID 138482442

IUPAC3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2ccc(C(=O)O)cc2-c2cc(F)cc(Cc3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H23ClFN5O3/c1-20-3-2-4-22(11-20)29-9-6-23(33(41)42)16-30(29)25-12-21(13-27(35)15-25)14-28-8-5-24(18-40(28)43)31-17-26(34)7-10-32(31)39-19-36-37-38-39/h2-13,15-19H,14H2,1H3,(H,41,42)
InChIKeyWUAUBQLLRQLSML-UHFFFAOYSA-N
MW592.03 g/mol
LogP6.69
Rot. Bonds7

About 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid

3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid (PubChem CID 138482442) has the molecular formula C33H23ClFN5O3 and a molecular weight of 592.03 g/mol. Its IUPAC name is 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid
PubChem CID138482442
Molecular FormulaC33H23ClFN5O3
Molecular Weight592.03 g/mol
Exact Mass591.15
IUPAC Name3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2ccc(C(=O)O)cc2-c2cc(F)cc(Cc3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H23ClFN5O3/c1-20-3-2-4-22(11-20)29-9-6-23(33(41)42)16-30(29)25-12-21(13-27(35)15-25)14-28-8-5-24(18-40(28)43)31-17-26(34)7-10-32(31)39-19-36-37-38-39/h2-13,15-19H,14H2,1H3,(H,41,42)
InChIKeyWUAUBQLLRQLSML-UHFFFAOYSA-N
XLogP6.69
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid?
The IUPAC name of 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid (CID 138482442) is 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid.
What is the SMILES notation for 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid?
The canonical SMILES for 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid is Cc1cccc(-c2ccc(C(=O)O)cc2-c2cc(F)cc(Cc3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.
What is the InChIKey of 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid?
The InChIKey is WUAUBQLLRQLSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClFN5O3/c1-20-3-2-4-22(11-20)29-9-6-23(33(41)42)16-30(29)25-12-21(13-27(35)15-25)14-28-8-5-24(18-40(28)43)31-17-26(34)7-10-32(31)39-19-36-37-38-39/h2-13,15-19H,14H2,1H3,(H,41,42).
What are the key properties of 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid?
3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid has a molecular weight of 592.03 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]methyl]-5-fluorophenyl]-4-(3-methylphenyl)benzoic acid is sourced from PubChem (CID 138482442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).