ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

C23H16IN3O6 — CID 6223090

IUPACethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C23H16IN3O6/c1-2-32-23(29)14-3-6-16(7-4-14)26-20(11-8-17-9-12-21(33-17)27(30)31)25-19-10-5-15(24)13-18(19)22(26)28/h3-13H,2H2,1H3/b11-8+
InChIKeyDIOUZECFOWSQRR-DHZHZOJOSA-N
MW557.30 g/mol
LogP4.84
Rot. Bonds6

About ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate

ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (PubChem CID 6223090) has the molecular formula C23H16IN3O6 and a molecular weight of 557.30 g/mol. Its IUPAC name is ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
PubChem CID6223090
Molecular FormulaC23H16IN3O6
Molecular Weight557.30 g/mol
Exact Mass557.01
IUPAC Nameethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C23H16IN3O6/c1-2-32-23(29)14-3-6-16(7-4-14)26-20(11-8-17-9-12-21(33-17)27(30)31)25-19-10-5-15(24)13-18(19)22(26)28/h3-13H,2H2,1H3/b11-8+
InChIKeyDIOUZECFOWSQRR-DHZHZOJOSA-N
XLogP4.84
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.30
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
6-iodo-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328
ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 3339185
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
CID 5378386
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-2-[2-(2-methylphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3651795
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one
CID 155512475
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (CID 6223090) is ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccc(I)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is DIOUZECFOWSQRR-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H16IN3O6/c1-2-32-23(29)14-3-6-16(7-4-14)26-20(11-8-17-9-12-21(33-17)27(30)31)25-19-10-5-15(24)13-18(19)22(26)28/h3-13H,2H2,1H3/b11-8+.
What are the key properties of ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 557.30 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 6223090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).