3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C27H20BrCl2N3O4 — CID 126304680

IUPAC3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC
InChIInChI=1S/C27H20BrCl2N3O4/c1-3-35-21-13-16(23(28)24(30)25(21)36-4-2)14-31-33-26(32-19-8-6-5-7-18(19)27(33)34)22-12-15-11-17(29)9-10-20(15)37-22/h5-14H,3-4H2,1-2H3
InChIKeyZPPIVTAKYWKOTQ-UHFFFAOYSA-N
MW601.28 g/mol
LogP7.56
Rot. Bonds7

About 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126304680) has the molecular formula C27H20BrCl2N3O4 and a molecular weight of 601.28 g/mol. Its IUPAC name is 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126304680
Molecular FormulaC27H20BrCl2N3O4
Molecular Weight601.28 g/mol
Exact Mass599.00
IUPAC Name3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC
InChIInChI=1S/C27H20BrCl2N3O4/c1-3-35-21-13-16(23(28)24(30)25(21)36-4-2)14-31-33-26(32-19-8-6-5-7-18(19)27(33)34)22-12-15-11-17(29)9-10-20(15)37-22/h5-14H,3-4H2,1-2H3
InChIKeyZPPIVTAKYWKOTQ-UHFFFAOYSA-N
XLogP7.56
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.28
LogP ≤ 57.56
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-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296727
3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126312689
2-[[3-bromo-2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126285858
2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126290259
2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126305576
2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126284994
2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126307360
2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126288989
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126286999
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310396
methyl 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate
CID 126297350
3-[[2-bromo-4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126314278

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126304680) is 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC.
What is the InChIKey of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is ZPPIVTAKYWKOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O4/c1-3-35-21-13-16(23(28)24(30)25(21)36-4-2)14-31-33-26(32-19-8-6-5-7-18(19)27(33)34)22-12-15-11-17(29)9-10-20(15)37-22/h5-14H,3-4H2,1-2H3.
What are the key properties of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?
3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 601.28 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126304680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).