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

C24H22Br2ClN3O4 — CID 126308594

IUPACmethyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C24H22Br2ClN3O4/c1-33-21(31)13-34-22-18(26)9-14(10-19(22)27)12-28-30-23(15-5-3-2-4-6-15)29-20-8-7-16(25)11-17(20)24(30)32/h7-12,15H,2-6,13H2,1H3
InChIKeyITCXVGFCNDFCJI-UHFFFAOYSA-N
MW611.72 g/mol
LogP6.06
Rot. Bonds6

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

methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate (PubChem CID 126308594) has the molecular formula C24H22Br2ClN3O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
PubChem CID126308594
Molecular FormulaC24H22Br2ClN3O4
Molecular Weight611.72 g/mol
Exact Mass608.97
IUPAC Namemethyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C24H22Br2ClN3O4/c1-33-21(31)13-34-22-18(26)9-14(10-19(22)27)12-28-30-23(15-5-3-2-4-6-15)29-20-8-7-16(25)11-17(20)24(30)32/h7-12,15H,2-6,13H2,1H3
InChIKeyITCXVGFCNDFCJI-UHFFFAOYSA-N
XLogP6.06
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126321813
6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329655
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126320406
methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126333512
methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
CID 126333983
6-bromo-3-[[3-bromo-5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate (CID 126308594) is methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate is COC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate?
The InChIKey is ITCXVGFCNDFCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2ClN3O4/c1-33-21(31)13-34-22-18(26)9-14(10-19(22)27)12-28-30-23(15-5-3-2-4-6-15)29-20-8-7-16(25)11-17(20)24(30)32/h7-12,15H,2-6,13H2,1H3.
What are the key properties of methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate?
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate has a molecular weight of 611.72 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate is sourced from PubChem (CID 126308594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).