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

C33H23ClFN5O3 — CID 118859633

IUPAC3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)
InChIKeyIVAAKCWYCWMCGX-UHFFFAOYSA-N
MW592.03 g/mol
LogP6.49
Rot. Bonds8

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

3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid (PubChem CID 118859633) has the molecular formula C33H23ClFN5O3 and a molecular weight of 592.03 g/mol. Its IUPAC name is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
PubChem CID118859633
Molecular FormulaC33H23ClFN5O3
Molecular Weight592.03 g/mol
Exact Mass591.15
IUPAC Name3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)
InChIKeyIVAAKCWYCWMCGX-UHFFFAOYSA-N
XLogP6.49
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 56.49
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-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?
The IUPAC name of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid (CID 118859633) is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?
The canonical SMILES for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.
What is the InChIKey of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?
The InChIKey is IVAAKCWYCWMCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42).
What are the key properties of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?
3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid has a molecular weight of 592.03 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 118859633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).