[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate

C24H23Br2N3O4 — CID 126305785

IUPAC[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C24H23Br2N3O4/c1-14(30)33-22-19(32-2)12-16(20(25)21(22)26)13-27-29-23(15-8-4-3-5-9-15)28-18-11-7-6-10-17(18)24(29)31/h6-7,10-13,15H,3-5,8-9H2,1-2H3
InChIKeyUNJYZFLYBWNQFF-UHFFFAOYSA-N
MW577.27 g/mol
LogP5.79
Rot. Bonds5

About [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate

[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate (PubChem CID 126305785) has the molecular formula C24H23Br2N3O4 and a molecular weight of 577.27 g/mol. Its IUPAC name is [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
PubChem CID126305785
Molecular FormulaC24H23Br2N3O4
Molecular Weight577.27 g/mol
Exact Mass575.01
IUPAC Name[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C24H23Br2N3O4/c1-14(30)33-22-19(32-2)12-16(20(25)21(22)26)13-27-29-23(15-8-4-3-5-9-15)28-18-11-7-6-10-17(18)24(29)31/h6-7,10-13,15H,3-5,8-9H2,1-2H3
InChIKeyUNJYZFLYBWNQFF-UHFFFAOYSA-N
XLogP5.79
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 55.79
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'}

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Related Compounds

2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286753
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126288531
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126285445
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126303224
2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126317165

Frequently Asked Questions

What is the IUPAC name of [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate (CID 126305785) is [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)=O.
What is the InChIKey of [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The InChIKey is UNJYZFLYBWNQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Br2N3O4/c1-14(30)33-22-19(32-2)12-16(20(25)21(22)26)13-27-29-23(15-8-4-3-5-9-15)28-18-11-7-6-10-17(18)24(29)31/h6-7,10-13,15H,3-5,8-9H2,1-2H3.
What are the key properties of [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate has a molecular weight of 577.27 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126305785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).