[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate

C25H25Br2N3O4 — CID 126315769

IUPAC[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C25H25Br2N3O4/c1-3-33-22-12-16(11-20(27)23(22)34-15(2)31)14-28-30-24(17-7-5-4-6-8-17)29-21-10-9-18(26)13-19(21)25(30)32/h9-14,17H,3-8H2,1-2H3
InChIKeyJTLVGNAZGKZVFL-UHFFFAOYSA-N
MW591.30 g/mol
LogP6.18
Rot. Bonds6

About [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate

[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate (PubChem CID 126315769) has the molecular formula C25H25Br2N3O4 and a molecular weight of 591.30 g/mol. Its IUPAC name is [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
PubChem CID126315769
Molecular FormulaC25H25Br2N3O4
Molecular Weight591.30 g/mol
Exact Mass589.02
IUPAC Name[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C25H25Br2N3O4/c1-3-33-22-12-16(11-20(27)23(22)34-15(2)31)14-28-30-24(17-7-5-4-6-8-17)29-21-10-9-18(26)13-19(21)25(30)32/h9-14,17H,3-8H2,1-2H3
InChIKeyJTLVGNAZGKZVFL-UHFFFAOYSA-N
XLogP6.18
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.30
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate with MolForge

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Related Compounds

6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
CID 126330257
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126317317
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126321654
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
6-bromo-3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126315943
methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126321813
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate (CID 126315769) is [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate?
The InChIKey is JTLVGNAZGKZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2N3O4/c1-3-33-22-12-16(11-20(27)23(22)34-15(2)31)14-28-30-24(17-7-5-4-6-8-17)29-21-10-9-18(26)13-19(21)25(30)32/h9-14,17H,3-8H2,1-2H3.
What are the key properties of [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate?
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate has a molecular weight of 591.30 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 126315769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).