lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate

C22H12ClILiN5O2 — CID 139985973

IUPAClithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate
SMILESO=C([O-])C(c1ccc(I)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12.[Li+]
InChIInChI=1S/C22H13ClIN5O2.Li/c23-15-3-1-2-14(10-15)20-17-11-13(6-9-18(17)29-22(25-20)26-27-28-29)19(21(30)31)12-4-7-16(24)8-5-12;/h1-11,19H,(H,30,31);/q;+1/p-1
InChIKeyMHKGEVBOSOAXTG-UHFFFAOYSA-M
MW547.67 g/mol
LogP0.48
Rot. Bonds4

About lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate

lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate (PubChem CID 139985973) has the molecular formula C22H12ClILiN5O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate.

Molecular Properties

Compound Namelithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate
PubChem CID139985973
Molecular FormulaC22H12ClILiN5O2
Molecular Weight547.67 g/mol
Exact Mass546.99
IUPAC Namelithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate
SMILESO=C([O-])C(c1ccc(I)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12.[Li+]
InChIInChI=1S/C22H13ClIN5O2.Li/c23-15-3-1-2-14(10-15)20-17-11-13(6-9-18(17)29-22(25-20)26-27-28-29)19(21(30)31)12-4-7-16(24)8-5-12;/h1-11,19H,(H,30,31);/q;+1/p-1
InChIKeyMHKGEVBOSOAXTG-UHFFFAOYSA-M
XLogP0.48
TPSA96.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Chlorophenyl)-alpha-(4-chlorophenyl)-tetrazolo[1,5-a)quinoline-7-acetic acid
CID 21082066
2-(4-Chlorophenyl)-2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid
CID 58799293
Ethyl 2-(4-chlorophenyl)-2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate
CID 58799298
2-[6-(4-Chlorophenyl)-8-methyltetrazolo[1,5-a]quinolin-7-yl]acetic acid
CID 68606428
5-(3-Chlorophenyl)-alpha-(4-iodophenyl)-tetrazolo[1,5-a]quinazoline-7-acetonitrile
CID 69896546
2-[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetic acid
CID 69897533
Ethyl 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate
CID 69897680
(4-Chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]methanone
CID 69897799
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(4-iodophenyl)methanone
CID 69900120
Ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate
CID 91266593
2-[5-(3-Chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetic acid
CID 91312184

Frequently Asked Questions

What is the IUPAC name of lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate?
The IUPAC name of lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate (CID 139985973) is lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate.
What is the SMILES notation for lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate?
The canonical SMILES for lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate is O=C([O-])C(c1ccc(I)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12.[Li+].
What is the InChIKey of lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate?
The InChIKey is MHKGEVBOSOAXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H13ClIN5O2.Li/c23-15-3-1-2-14(10-15)20-17-11-13(6-9-18(17)29-22(25-20)26-27-28-29)19(21(30)31)12-4-7-16(24)8-5-12;/h1-11,19H,(H,30,31);/q;+1/p-1.
What are the key properties of lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate?
lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate has a molecular weight of 547.67 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-2-(4-iodophenyl)acetate is sourced from PubChem (CID 139985973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).