2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C26H20ClN3O3 — CID 126298598

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C26H20ClN3O3/c1-16(2)32-22-10-6-3-7-17(22)15-28-30-25(29-21-9-5-4-8-20(21)26(30)31)24-14-18-13-19(27)11-12-23(18)33-24/h3-16H,1-2H3
InChIKeyTUHBAXCWNBZKCL-UHFFFAOYSA-N
MW457.92 g/mol
LogP6.13
Rot. Bonds5

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126298598) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126298598
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C26H20ClN3O3/c1-16(2)32-22-10-6-3-7-17(22)15-28-30-25(29-21-9-5-4-8-20(21)26(30)31)24-14-18-13-19(27)11-12-23(18)33-24/h3-16H,1-2H3
InChIKeyTUHBAXCWNBZKCL-UHFFFAOYSA-N
XLogP6.13
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126285828
2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126290259
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126297810
3-[[5-bromo-2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126294096
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126292185
3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126314389
3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304666
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083
2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126288260
(2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126306240

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126298598) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC(C)Oc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is TUHBAXCWNBZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-16(2)32-22-10-6-3-7-17(22)15-28-30-25(29-21-9-5-4-8-20(21)26(30)31)24-14-18-13-19(27)11-12-23(18)33-24/h3-16H,1-2H3.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 457.92 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).