[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate

C26H18BrN3O5 — CID 126295910

IUPAC[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)=O
InChIInChI=1S/C26H18BrN3O5/c1-15(31)34-24-17(11-18(27)13-22(24)33-2)14-28-30-25(23-12-16-7-3-6-10-21(16)35-23)29-20-9-5-4-8-19(20)26(30)32/h3-14H,1-2H3
InChIKeyOUSQSPJITWQKMJ-UHFFFAOYSA-N
MW532.35 g/mol
LogP5.39
Rot. Bonds5

About [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate

[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate (PubChem CID 126295910) has the molecular formula C26H18BrN3O5 and a molecular weight of 532.35 g/mol. Its IUPAC name is [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
PubChem CID126295910
Molecular FormulaC26H18BrN3O5
Molecular Weight532.35 g/mol
Exact Mass531.04
IUPAC Name[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)=O
InChIInChI=1S/C26H18BrN3O5/c1-15(31)34-24-17(11-18(27)13-22(24)33-2)14-28-30-25(23-12-16-7-3-6-10-21(16)35-23)29-20-9-5-4-8-19(20)26(30)32/h3-14H,1-2H3
InChIKeyOUSQSPJITWQKMJ-UHFFFAOYSA-N
XLogP5.39
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzofuran-2-yl)-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137036318
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126289333
[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
CID 126281668
2-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137089940
3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126285828
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126285374
2-(1-benzofuran-2-yl)-3-[(4-methoxy-2-methylphenyl)methylideneamino]quinazolin-4-one
CID 126293380
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298809
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromophenoxy]acetic acid
CID 126287591
2-(1-benzofuran-2-yl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 137125802
2-(1-benzofuran-2-yl)-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126300999
[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
CID 126310980

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate (CID 126295910) is [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate is COc1cc(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)=O.
What is the InChIKey of [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate?
The InChIKey is OUSQSPJITWQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O5/c1-15(31)34-24-17(11-18(27)13-22(24)33-2)14-28-30-25(23-12-16-7-3-6-10-21(16)35-23)29-20-9-5-4-8-19(20)26(30)32/h3-14H,1-2H3.
What are the key properties of [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate?
[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate has a molecular weight of 532.35 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 126295910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).