3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C32H24ClN3O5 — CID 126301646

IUPAC3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H24ClN3O5/c1-38-26-12-7-13-27-23(26)17-30(41-27)31-35-25-11-6-4-9-22(25)32(37)36(31)34-18-20-14-15-28(29(16-20)39-2)40-19-21-8-3-5-10-24(21)33/h3-18H,19H2,1-2H3
InChIKeyQZNQXDBWJCREST-UHFFFAOYSA-N
MW566.01 g/mol
LogP6.94
Rot. Bonds8

About 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126301646) has the molecular formula C32H24ClN3O5 and a molecular weight of 566.01 g/mol. Its IUPAC name is 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126301646
Molecular FormulaC32H24ClN3O5
Molecular Weight566.01 g/mol
Exact Mass565.14
IUPAC Name3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H24ClN3O5/c1-38-26-12-7-13-27-23(26)17-30(41-27)31-35-25-11-6-4-9-22(25)32(37)36(31)34-18-20-14-15-28(29(16-20)39-2)40-19-21-8-3-5-10-24(21)33/h3-18H,19H2,1-2H3
InChIKeyQZNQXDBWJCREST-UHFFFAOYSA-N
XLogP6.94
TPSA88.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126298424
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299480
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290327
3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126312270
3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126305548
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304465
3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288685
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300842
ethyl 2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126295637
3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126313490
3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304742

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126301646) is 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is QZNQXDBWJCREST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O5/c1-38-26-12-7-13-27-23(26)17-30(41-27)31-35-25-11-6-4-9-22(25)32(37)36(31)34-18-20-14-15-28(29(16-20)39-2)40-19-21-8-3-5-10-24(21)33/h3-18H,19H2,1-2H3.
What are the key properties of 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 566.01 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126301646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).