3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C24H19BrClN3O3 — CID 126409142

IUPAC3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl
InChIInChI=1S/C24H19BrClN3O3/c1-3-32-22-19(31-2)13-16(20(25)21(22)26)14-27-29-23(15-9-5-4-6-10-15)28-18-12-8-7-11-17(18)24(29)30/h4-14H,3H2,1-2H3
InChIKeyQOLKOMFMDFYHOW-UHFFFAOYSA-N
MW512.79 g/mol
LogP5.77
Rot. Bonds6

About 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409142) has the molecular formula C24H19BrClN3O3 and a molecular weight of 512.79 g/mol. Its IUPAC name is 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409142
Molecular FormulaC24H19BrClN3O3
Molecular Weight512.79 g/mol
Exact Mass511.03
IUPAC Name3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl
InChIInChI=1S/C24H19BrClN3O3/c1-3-32-22-19(31-2)13-16(20(25)21(22)26)14-27-29-23(15-9-5-4-6-10-15)28-18-12-8-7-11-17(18)24(29)30/h4-14H,3H2,1-2H3
InChIKeyQOLKOMFMDFYHOW-UHFFFAOYSA-N
XLogP5.77
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126280846
4-[[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409913
2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126411524
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126408721
3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126309721
3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409728
3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407388
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
[3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
CID 126301045
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126409142) is 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl.
What is the InChIKey of 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QOLKOMFMDFYHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O3/c1-3-32-22-19(31-2)13-16(20(25)21(22)26)14-27-29-23(15-9-5-4-6-10-15)28-18-12-8-7-11-17(18)24(29)30/h4-14H,3H2,1-2H3.
What are the key properties of 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 512.79 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).