2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid

C22H13ClIN5O2 — CID 91312184

IUPAC2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1
InChIInChI=1S/C22H13ClIN5O2/c23-15-3-1-2-14(10-15)21-20-17(29-22(25-21)26-27-28-29)9-6-13(11-18(30)31)19(20)12-4-7-16(24)8-5-12/h1-10H,11H2,(H,30,31)
InChIKeyXIZOHBBYCHYYFE-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.89
Rot. Bonds4

About 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid (PubChem CID 91312184) has the molecular formula C22H13ClIN5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid
PubChem CID91312184
Molecular FormulaC22H13ClIN5O2
Molecular Weight541.74 g/mol
Exact Mass540.98
IUPAC Name2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1
InChIInChI=1S/C22H13ClIN5O2/c23-15-3-1-2-14(10-15)21-20-17(29-22(25-21)26-27-28-29)9-6-13(11-18(30)31)19(20)12-4-7-16(24)8-5-12/h1-10H,11H2,(H,30,31)
InChIKeyXIZOHBBYCHYYFE-UHFFFAOYSA-N
XLogP4.89
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid (CID 91312184) is 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid is O=C(O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid?
The InChIKey is XIZOHBBYCHYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClIN5O2/c23-15-3-1-2-14(10-15)21-20-17(29-22(25-21)26-27-28-29)9-6-13(11-18(30)31)19(20)12-4-7-16(24)8-5-12/h1-10H,11H2,(H,30,31).
What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid?
2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid has a molecular weight of 541.74 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid is sourced from PubChem (CID 91312184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).