methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate

C23H23Br2N3O5 — CID 126329987

IUPACmethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1
InChIInChI=1S/C23H23Br2N3O5/c1-4-5-6-20-27-18-8-7-15(24)11-16(18)23(30)28(20)26-12-14-9-17(25)22(19(10-14)31-2)33-13-21(29)32-3/h7-12H,4-6,13H2,1-3H3
InChIKeyRGKWBIHORSQYEZ-UHFFFAOYSA-N
MW581.26 g/mol
LogP4.71
Rot. Bonds9

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

methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 126329987) has the molecular formula C23H23Br2N3O5 and a molecular weight of 581.26 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
PubChem CID126329987
Molecular FormulaC23H23Br2N3O5
Molecular Weight581.26 g/mol
Exact Mass579.00
IUPAC Namemethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1
InChIInChI=1S/C23H23Br2N3O5/c1-4-5-6-20-27-18-8-7-15(24)11-16(18)23(30)28(20)26-12-14-9-17(25)22(19(10-14)31-2)33-13-21(29)32-3/h7-12H,4-6,13H2,1-3H3
InChIKeyRGKWBIHORSQYEZ-UHFFFAOYSA-N
XLogP4.71
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.26
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126312245
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338187
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126325640
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126333338
methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126331456
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126299222
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126333458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (CID 126329987) is methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1.
What is the InChIKey of methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The InChIKey is RGKWBIHORSQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2N3O5/c1-4-5-6-20-27-18-8-7-15(24)11-16(18)23(30)28(20)26-12-14-9-17(25)22(19(10-14)31-2)33-13-21(29)32-3/h7-12H,4-6,13H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 581.26 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126329987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).