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

C33H24ClN5O3 — CID 118859635

IUPAC4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
InChIKeyHFSPXAUCIUBDST-UHFFFAOYSA-N
MW574.04 g/mol
LogP6.36
Rot. Bonds8

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

4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (PubChem CID 118859635) has the molecular formula C33H24ClN5O3 and a molecular weight of 574.04 g/mol. Its IUPAC name is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
PubChem CID118859635
Molecular FormulaC33H24ClN5O3
Molecular Weight574.04 g/mol
Exact Mass573.16
IUPAC Name4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
InChIKeyHFSPXAUCIUBDST-UHFFFAOYSA-N
XLogP6.36
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 56.36
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 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (CID 118859635) is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.
What is the InChIKey of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The InChIKey is HFSPXAUCIUBDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41).
What are the key properties of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid has a molecular weight of 574.04 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid is sourced from PubChem (CID 118859635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).