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

C23H17BrClN3O4 — CID 126347567

IUPAC3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H17BrClN3O4/c1-31-20-11-15(10-18(25)21(20)32-13-14-6-8-16(24)9-7-14)12-26-28-22(29)17-4-2-3-5-19(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30)
InChIKeyDFHNIAABZDEXHZ-UHFFFAOYSA-N
MW514.76 g/mol
LogP4.58
Rot. Bonds6

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

3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126347567) has the molecular formula C23H17BrClN3O4 and a molecular weight of 514.76 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126347567
Molecular FormulaC23H17BrClN3O4
Molecular Weight514.76 g/mol
Exact Mass513.01
IUPAC Name3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H17BrClN3O4/c1-31-20-11-15(10-18(25)21(20)32-13-14-6-8-16(24)9-7-14)12-26-28-22(29)17-4-2-3-5-19(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30)
InChIKeyDFHNIAABZDEXHZ-UHFFFAOYSA-N
XLogP4.58
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126351723
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126362931
3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 5213660
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4593191
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126347567) is 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is DFHNIAABZDEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O4/c1-31-20-11-15(10-18(25)21(20)32-13-14-6-8-16(24)9-7-14)12-26-28-22(29)17-4-2-3-5-19(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30).
What are the key properties of 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 514.76 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126347567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).