ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

C26H21IN2O3 — CID 3339185

IUPACethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=Cc3cccc(C)c3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C26H21IN2O3/c1-3-32-26(31)19-8-11-21(12-9-19)29-24(14-7-18-6-4-5-17(2)15-18)28-23-13-10-20(27)16-22(23)25(29)30/h4-16H,3H2,1-2H3
InChIKeyHVNLLRPRLPLOCC-UHFFFAOYSA-N
MW536.37 g/mol
LogP5.65
Rot. Bonds5

About ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (PubChem CID 3339185) has the molecular formula C26H21IN2O3 and a molecular weight of 536.37 g/mol. Its IUPAC name is ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
PubChem CID3339185
Molecular FormulaC26H21IN2O3
Molecular Weight536.37 g/mol
Exact Mass536.06
IUPAC Nameethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=Cc3cccc(C)c3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C26H21IN2O3/c1-3-32-26(31)19-8-11-21(12-9-19)29-24(14-7-18-6-4-5-17(2)15-18)28-23-13-10-20(27)16-22(23)25(29)30/h4-16H,3H2,1-2H3
InChIKeyHVNLLRPRLPLOCC-UHFFFAOYSA-N
XLogP5.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6223090
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1288069
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 6238237
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (CID 3339185) is ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(C=Cc3cccc(C)c3)nc3ccc(I)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is HVNLLRPRLPLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN2O3/c1-3-32-26(31)19-8-11-21(12-9-19)29-24(14-7-18-6-4-5-17(2)15-18)28-23-13-10-20(27)16-22(23)25(29)30/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 536.37 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 3339185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).