2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C26H15ClN4O5 — CID 126296914

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H15ClN4O5/c1-2-11-35-23-9-7-16(12-21(23)31(33)34)15-28-30-25(29-20-6-4-3-5-19(20)26(30)32)24-14-17-13-18(27)8-10-22(17)36-24/h1,3-10,12-15H,11H2
InChIKeyNDGDMHNAGQUBFU-UHFFFAOYSA-N
MW498.88 g/mol
LogP5.27
Rot. Bonds6

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126296914) has the molecular formula C26H15ClN4O5 and a molecular weight of 498.88 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126296914
Molecular FormulaC26H15ClN4O5
Molecular Weight498.88 g/mol
Exact Mass498.07
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H15ClN4O5/c1-2-11-35-23-9-7-16(12-21(23)31(33)34)15-28-30-25(29-20-6-4-3-5-19(20)26(30)32)24-14-17-13-18(27)8-10-22(17)36-24/h1,3-10,12-15H,11H2
InChIKeyNDGDMHNAGQUBFU-UHFFFAOYSA-N
XLogP5.27
TPSA112.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126308695
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126296286
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126308186
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-ethoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126295639
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294606
3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126299918
ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate
CID 126312870
methyl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
CID 126306432
2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126299293
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126297217
ethyl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
CID 126285917

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126296914) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is NDGDMHNAGQUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN4O5/c1-2-11-35-23-9-7-16(12-21(23)31(33)34)15-28-30-25(29-20-6-4-3-5-19(20)26(30)32)24-14-17-13-18(27)8-10-22(17)36-24/h1,3-10,12-15H,11H2.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 498.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).