3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C22H14BrCl2N3O3 — CID 126359501

IUPAC3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H14BrCl2N3O3/c23-15-7-5-13(6-8-15)12-31-20-17(24)9-14(10-18(20)25)11-26-28-21(29)16-3-1-2-4-19(16)27-22(28)30/h1-11H,12H2,(H,27,30)
InChIKeyVSXWVMGVLXPKJO-UHFFFAOYSA-N
MW519.18 g/mol
LogP5.22
Rot. Bonds5

About 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126359501) has the molecular formula C22H14BrCl2N3O3 and a molecular weight of 519.18 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126359501
Molecular FormulaC22H14BrCl2N3O3
Molecular Weight519.18 g/mol
Exact Mass516.96
IUPAC Name3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H14BrCl2N3O3/c23-15-7-5-13(6-8-15)12-31-20-17(24)9-14(10-18(20)25)11-26-28-21(29)16-3-1-2-4-19(16)27-22(28)30/h1-11H,12H2,(H,27,30)
InChIKeyVSXWVMGVLXPKJO-UHFFFAOYSA-N
XLogP5.22
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.18
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126359501) is 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is VSXWVMGVLXPKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O3/c23-15-7-5-13(6-8-15)12-31-20-17(24)9-14(10-18(20)25)11-26-28-21(29)16-3-1-2-4-19(16)27-22(28)30/h1-11H,12H2,(H,27,30).
What are the key properties of 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 519.18 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126359501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).