ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate

C27H19BrClN3O5 — CID 126285636

IUPACethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C27H19BrClN3O5/c1-2-35-25(33)15-36-22-10-8-19(29)12-17(22)14-30-32-26(31-21-6-4-3-5-20(21)27(32)34)24-13-16-11-18(28)7-9-23(16)37-24/h3-14H,2,15H2,1H3
InChIKeyHTOQAEDJDOWWJD-UHFFFAOYSA-N
MW580.82 g/mol
LogP6.05
Rot. Bonds7

About ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate

ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate (PubChem CID 126285636) has the molecular formula C27H19BrClN3O5 and a molecular weight of 580.82 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate
PubChem CID126285636
Molecular FormulaC27H19BrClN3O5
Molecular Weight580.82 g/mol
Exact Mass579.02
IUPAC Nameethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C27H19BrClN3O5/c1-2-35-25(33)15-36-22-10-8-19(29)12-17(22)14-30-32-26(31-21-6-4-3-5-20(21)27(32)34)24-13-16-11-18(28)7-9-23(16)37-24/h3-14H,2,15H2,1H3
InChIKeyHTOQAEDJDOWWJD-UHFFFAOYSA-N
XLogP6.05
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126304192
methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126284924
2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 126296530
ethyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetate
CID 126306769
2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126308078
ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126311822
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313851
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126296826
ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate
CID 126312870
methyl 2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126312060
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetamide
CID 126306662
ethyl 2-[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
CID 126314322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate (CID 126285636) is ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate is CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate?
The InChIKey is HTOQAEDJDOWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClN3O5/c1-2-35-25(33)15-36-22-10-8-19(29)12-17(22)14-30-32-26(31-21-6-4-3-5-20(21)27(32)34)24-13-16-11-18(28)7-9-23(16)37-24/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate?
ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate has a molecular weight of 580.82 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetate is sourced from PubChem (CID 126285636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).