ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate

C20H15N3O6 — CID 78788520

IUPACethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C20H15N3O6/c1-2-28-20(25)18-15(13-5-3-4-6-17(13)29-18)10-22-11-21-16-9-12(23(26)27)7-8-14(16)19(22)24/h3-9,11H,2,10H2,1H3
InChIKeyVGWYKUNUUOKBLS-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.28
Rot. Bonds5

About ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate

ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 78788520) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID78788520
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Nameethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C20H15N3O6/c1-2-28-20(25)18-15(13-5-3-4-6-17(13)29-18)10-22-11-21-16-9-12(23(26)27)7-8-14(16)19(22)24/h3-9,11H,2,10H2,1H3
InChIKeyVGWYKUNUUOKBLS-UHFFFAOYSA-N
XLogP3.28
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.28
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 3-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 31806044
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566318
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one
CID 55510572
ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55357129
ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 55465085
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148
7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
CID 78812827
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 3892710
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate (CID 78788520) is ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is VGWYKUNUUOKBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-2-28-20(25)18-15(13-5-3-4-6-17(13)29-18)10-22-11-21-16-9-12(23(26)27)7-8-14(16)19(22)24/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 78788520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).