3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

C24H19BrClN3O4 — CID 126367803

IUPAC3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H19BrClN3O4/c1-2-32-21-11-16(19(25)12-22(21)33-14-15-7-9-17(26)10-8-15)13-27-29-23(30)18-5-3-4-6-20(18)28-24(29)31/h3-13H,2,14H2,1H3,(H,28,31)
InChIKeySPMKBTDGTFBJDO-UHFFFAOYSA-N
MW528.79 g/mol
LogP4.97
Rot. Bonds7

About 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126367803) has the molecular formula C24H19BrClN3O4 and a molecular weight of 528.79 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126367803
Molecular FormulaC24H19BrClN3O4
Molecular Weight528.79 g/mol
Exact Mass527.02
IUPAC Name3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H19BrClN3O4/c1-2-32-21-11-16(19(25)12-22(21)33-14-15-7-9-17(26)10-8-15)13-27-29-23(30)18-5-3-4-6-20(18)28-24(29)31/h3-13H,2,14H2,1H3,(H,28,31)
InChIKeySPMKBTDGTFBJDO-UHFFFAOYSA-N
XLogP4.97
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.79
LogP ≤ 54.97
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

2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126363711
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3873184
3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126362931
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126367803) is 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is SPMKBTDGTFBJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O4/c1-2-32-21-11-16(19(25)12-22(21)33-14-15-7-9-17(26)10-8-15)13-27-29-23(30)18-5-3-4-6-20(18)28-24(29)31/h3-13H,2,14H2,1H3,(H,28,31).
What are the key properties of 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 528.79 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126367803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).