2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile

C25H15ClN4O3 — CID 126298406

IUPAC2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H15ClN4O3/c26-18-9-10-21(32-12-11-27)17(13-18)15-28-30-24(23-14-16-5-1-4-8-22(16)33-23)29-20-7-3-2-6-19(20)25(30)31/h1-10,13-15H,12H2
InChIKeySQFFFKBIUGBHJD-UHFFFAOYSA-N
MW454.87 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile (PubChem CID 126298406) has the molecular formula C25H15ClN4O3 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile
PubChem CID126298406
Molecular FormulaC25H15ClN4O3
Molecular Weight454.87 g/mol
Exact Mass454.08
IUPAC Name2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile
SMILESN#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C25H15ClN4O3/c26-18-9-10-21(32-12-11-27)17(13-18)15-28-30-24(23-14-16-5-1-4-8-22(16)33-23)29-20-7-3-2-6-19(20)25(30)31/h1-10,13-15H,12H2
InChIKeySQFFFKBIUGBHJD-UHFFFAOYSA-N
XLogP5.25
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetamide
CID 126306662
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126292272
3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126303598
2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126284660
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
CID 126291958
methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126284924
2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126298514
2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]acetonitrile
CID 126303566
2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126300999
2-(1-benzofuran-2-yl)-3-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126302818
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126296826

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile?
The IUPAC name of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile (CID 126298406) is 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile is N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile?
The InChIKey is SQFFFKBIUGBHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O3/c26-18-9-10-21(32-12-11-27)17(13-18)15-28-30-24(23-14-16-5-1-4-8-22(16)33-23)29-20-7-3-2-6-19(20)25(30)31/h1-10,13-15H,12H2.
What are the key properties of 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile?
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile has a molecular weight of 454.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile is sourced from PubChem (CID 126298406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).