2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C31H22ClN3O3 — CID 126289842

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C31H22ClN3O3/c1-20-6-8-22(9-7-20)19-37-25-13-10-21(11-14-25)18-33-35-30(34-27-5-3-2-4-26(27)31(35)36)29-17-23-16-24(32)12-15-28(23)38-29/h2-18H,19H2,1H3
InChIKeySIJSHHAYYMCJTD-UHFFFAOYSA-N
MW519.99 g/mol
LogP7.23
Rot. Bonds6

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289842) has the molecular formula C31H22ClN3O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126289842
Molecular FormulaC31H22ClN3O3
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C31H22ClN3O3/c1-20-6-8-22(9-7-20)19-37-25-13-10-21(11-14-25)18-33-35-30(34-27-5-3-2-4-26(27)31(35)36)29-17-23-16-24(32)12-15-28(23)38-29/h2-18H,19H2,1H3
InChIKeySIJSHHAYYMCJTD-UHFFFAOYSA-N
XLogP7.23
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 57.23
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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126290897
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126287368
3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126304919
propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126295739
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295396
2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313831
2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126291787
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126308472
3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126291231
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126308068
3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126295555

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126289842) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1ccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is SIJSHHAYYMCJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O3/c1-20-6-8-22(9-7-20)19-37-25-13-10-21(11-14-25)18-33-35-30(34-27-5-3-2-4-26(27)31(35)36)29-17-23-16-24(32)12-15-28(23)38-29/h2-18H,19H2,1H3.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 519.99 g/mol, XLogP of 7.23, 6 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-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).