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

C31H22FN3O4 — CID 126300842

IUPAC3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccccc4F)cc3)cc12
InChIInChI=1S/C31H22FN3O4/c1-37-27-11-6-12-28-24(27)17-29(39-28)30-34-26-10-5-3-8-23(26)31(36)35(30)33-18-20-13-15-22(16-14-20)38-19-21-7-2-4-9-25(21)32/h2-18H,19H2,1H3
InChIKeyBFFDBMKLFCUPRB-UHFFFAOYSA-N
MW519.53 g/mol
LogP6.42
Rot. Bonds7

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

3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126300842) has the molecular formula C31H22FN3O4 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126300842
Molecular FormulaC31H22FN3O4
Molecular Weight519.53 g/mol
Exact Mass519.16
IUPAC Name3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccccc4F)cc3)cc12
InChIInChI=1S/C31H22FN3O4/c1-37-27-11-6-12-28-24(27)17-29(39-28)30-34-26-10-5-3-8-23(26)31(36)35(30)33-18-20-13-15-22(16-14-20)38-19-21-7-2-4-9-25(21)32/h2-18H,19H2,1H3
InChIKeyBFFDBMKLFCUPRB-UHFFFAOYSA-N
XLogP6.42
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 56.42
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

3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288685
3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301616
3-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126305373
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-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290899
3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126304961
3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126289362
3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301646
propan-2-yl 2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126291456
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126298424
3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126303098

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126300842) is 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccccc4F)cc3)cc12.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is BFFDBMKLFCUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O4/c1-37-27-11-6-12-28-24(27)17-29(39-28)30-34-26-10-5-3-8-23(26)31(36)35(30)33-18-20-13-15-22(16-14-20)38-19-21-7-2-4-9-25(21)32/h2-18H,19H2,1H3.
What are the key properties of 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 519.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126300842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).