3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C33H27N3O5 — CID 126290327

IUPAC3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C33H27N3O5/c1-3-39-30-18-23(16-17-29(30)40-21-22-10-5-4-6-11-22)20-34-36-32(35-26-13-8-7-12-24(26)33(36)37)31-19-25-27(38-2)14-9-15-28(25)41-31/h4-20H,3,21H2,1-2H3
InChIKeyTYQZRKZWVQUKBC-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.68
Rot. Bonds9

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

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126290327) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126290327
Molecular FormulaC33H27N3O5
Molecular Weight545.60 g/mol
Exact Mass545.20
IUPAC Name3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C33H27N3O5/c1-3-39-30-18-23(16-17-29(30)40-21-22-10-5-4-6-11-22)20-34-36-32(35-26-13-8-7-12-24(26)33(36)37)31-19-25-27(38-2)14-9-15-28(25)41-31/h4-20H,3,21H2,1-2H3
InChIKeyTYQZRKZWVQUKBC-UHFFFAOYSA-N
XLogP6.68
TPSA88.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.68
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-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301646
3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288884
3-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126313952
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126298424
3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302535
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126311330
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126312970
4-[[2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126291037
3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126291904
3-[[2-ethoxy-6-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126306349
4-[[2-bromo-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126301364

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126290327) is 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is TYQZRKZWVQUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-3-39-30-18-23(16-17-29(30)40-21-22-10-5-4-6-11-22)20-34-36-32(35-26-13-8-7-12-24(26)33(36)37)31-19-25-27(38-2)14-9-15-28(25)41-31/h4-20H,3,21H2,1-2H3.
What are the key properties of 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 545.60 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126290327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).