3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C23H24BrN3O3 — CID 137090029

IUPAC3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O
InChIInChI=1S/C23H24BrN3O3/c1-2-30-21-12-16(18(24)13-20(21)28)14-25-27-22(15-8-4-3-5-9-15)26-19-11-7-6-10-17(19)23(27)29/h6-7,10-15,28H,2-5,8-9H2,1H3
InChIKeyMJUKAYNDQLKMBU-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.19
Rot. Bonds5

About 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 137090029) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID137090029
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O
InChIInChI=1S/C23H24BrN3O3/c1-2-30-21-12-16(18(24)13-20(21)28)14-25-27-22(15-8-4-3-5-9-15)26-19-11-7-6-10-17(19)23(27)29/h6-7,10-15,28H,2-5,8-9H2,1H3
InChIKeyMJUKAYNDQLKMBU-UHFFFAOYSA-N
XLogP5.19
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126284783
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314576
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126303553
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 137090029) is 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O.
What is the InChIKey of 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is MJUKAYNDQLKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-2-30-21-12-16(18(24)13-20(21)28)14-25-27-22(15-8-4-3-5-9-15)26-19-11-7-6-10-17(19)23(27)29/h6-7,10-15,28H,2-5,8-9H2,1H3.
What are the key properties of 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 470.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 137090029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).