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

C23H17N3O6 — CID 2904602

IUPACethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=Cc3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O6/c1-2-31-23(28)15-7-9-16(10-8-15)25-20(13-11-17-12-14-21(32-17)26(29)30)24-19-6-4-3-5-18(19)22(25)27/h3-14H,2H2,1H3
InChIKeyCDQQLAARIVKJQV-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.23
Rot. Bonds6

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

ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (PubChem CID 2904602) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
PubChem CID2904602
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Nameethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C=Cc3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O6/c1-2-31-23(28)15-7-9-16(10-8-15)25-20(13-11-17-12-14-21(32-17)26(29)30)24-19-6-4-3-5-18(19)22(25)27/h3-14H,2H2,1H3
InChIKeyCDQQLAARIVKJQV-UHFFFAOYSA-N
XLogP4.23
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6223090
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
CID 5378386
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 3818901
ethyl 4-[4-oxo-2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-3-yl]benzoate
CID 135449526
6-iodo-3-(3-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2905328
6-iodo-3-(2-methylphenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 2904954
3-(4-bromophenyl)-2-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 10006675
ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 3339185
3-(4-ethoxyphenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 7311918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate (CID 2904602) is ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(C=Cc3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is CDQQLAARIVKJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-2-31-23(28)15-7-9-16(10-8-15)25-20(13-11-17-12-14-21(32-17)26(29)30)24-19-6-4-3-5-18(19)22(25)27/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate?
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 431.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 2904602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).