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

C24H17ClIN5O2 — CID 91266593

IUPACethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1
InChIInChI=1S/C24H17ClIN5O2/c1-2-33-20(32)13-15-8-11-19-22(21(15)14-6-9-18(26)10-7-14)23(16-4-3-5-17(25)12-16)27-24-28-29-30-31(19)24/h3-12H,2,13H2,1H3
InChIKeyLJOCSXHVTNXPNR-UHFFFAOYSA-N
MW569.79 g/mol
LogP5.37
Rot. Bonds5

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

ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate (PubChem CID 91266593) has the molecular formula C24H17ClIN5O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate
PubChem CID91266593
Molecular FormulaC24H17ClIN5O2
Molecular Weight569.79 g/mol
Exact Mass569.01
IUPAC Nameethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1
InChIInChI=1S/C24H17ClIN5O2/c1-2-33-20(32)13-15-8-11-19-22(21(15)14-6-9-18(26)10-7-14)23(16-4-3-5-17(25)12-16)27-24-28-29-30-31(19)24/h3-12H,2,13H2,1H3
InChIKeyLJOCSXHVTNXPNR-UHFFFAOYSA-N
XLogP5.37
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate (CID 91266593) is ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate is CCOC(=O)Cc1ccc2c(c(-c3cccc(Cl)c3)nc3nnnn32)c1-c1ccc(I)cc1.
What is the InChIKey of ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate?
The InChIKey is LJOCSXHVTNXPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClIN5O2/c1-2-33-20(32)13-15-8-11-19-22(21(15)14-6-9-18(26)10-7-14)23(16-4-3-5-17(25)12-16)27-24-28-29-30-31(19)24/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate?
ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate has a molecular weight of 569.79 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-chlorophenyl)-6-(4-iodophenyl)tetrazolo[1,5-a]quinazolin-7-yl]acetate is sourced from PubChem (CID 91266593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).