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

C33H24ClN5O3 — CID 118859647

IUPAC3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
InChIKeyQHEYZCXINSRRGF-LJAQVGFWSA-N
MW574.04 g/mol
LogP6.36
Rot. Bonds8

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

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (PubChem CID 118859647) has the molecular formula C33H24ClN5O3 and a molecular weight of 574.04 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
PubChem CID118859647
Molecular FormulaC33H24ClN5O3
Molecular Weight574.04 g/mol
Exact Mass573.16
IUPAC Name3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
InChIKeyQHEYZCXINSRRGF-LJAQVGFWSA-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 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid (CID 118859647) is 3-[3-[(1S)-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 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.
What is the InChIKey of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
The InChIKey is QHEYZCXINSRRGF-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]benzoic acid?
3-[3-[(1S)-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 3-[3-[(1S)-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 118859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).