4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid

C30H23ClN7O3+ — CID 118859558

IUPAC4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3O)[nH]2)cc1
InChIInChI=1S/C30H22ClN7O3/c31-23-11-13-27(37-18-33-35-36-37)24(15-23)22-10-12-28(38(41)17-22)25(14-19-4-2-1-3-5-19)29-32-16-26(34-29)20-6-8-21(9-7-20)30(39)40/h1-13,15-18,25H,14H2,(H2-,32,34,39,40,41)/p+1
InChIKeyMOKZPRIHIPOAOX-UHFFFAOYSA-O
MW565.01 g/mol
LogP4.97
Rot. Bonds8

About 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid

4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 118859558) has the molecular formula C30H23ClN7O3+ and a molecular weight of 565.01 g/mol. Its IUPAC name is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
PubChem CID118859558
Molecular FormulaC30H23ClN7O3+
Molecular Weight565.01 g/mol
Exact Mass564.15
IUPAC Name4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3O)[nH]2)cc1
InChIInChI=1S/C30H22ClN7O3/c31-23-11-13-27(37-18-33-35-36-37)24(15-23)22-10-12-28(38(41)17-22)25(14-19-4-2-1-3-5-19)29-32-16-26(34-29)20-6-8-21(9-7-20)30(39)40/h1-13,15-18,25H,14H2,(H2-,32,34,39,40,41)/p+1
InChIKeyMOKZPRIHIPOAOX-UHFFFAOYSA-O
XLogP4.97
TPSA133.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid (CID 118859558) is 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3O)[nH]2)cc1.
What is the InChIKey of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is MOKZPRIHIPOAOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H22ClN7O3/c31-23-11-13-27(37-18-33-35-36-37)24(15-23)22-10-12-28(38(41)17-22)25(14-19-4-2-1-3-5-19)29-32-16-26(34-29)20-6-8-21(9-7-20)30(39)40/h1-13,15-18,25H,14H2,(H2-,32,34,39,40,41)/p+1.
What are the key properties of 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid?
4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 565.01 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 118859558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).