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

C26H26Br3N3O5 — CID 126341594

IUPACethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C26H26Br3N3O5/c1-3-36-21(33)14-37-24-20(35-2)11-16(22(28)23(24)29)13-30-32-25(15-7-5-4-6-8-15)31-19-10-9-17(27)12-18(19)26(32)34/h9-13,15H,3-8,14H2,1-2H3
InChIKeyOBBPYVKQFDIGCT-UHFFFAOYSA-N
MW700.22 g/mol
LogP6.56
Rot. Bonds8

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

ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 126341594) has the molecular formula C26H26Br3N3O5 and a molecular weight of 700.22 g/mol. Its IUPAC name is ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
PubChem CID126341594
Molecular FormulaC26H26Br3N3O5
Molecular Weight700.22 g/mol
Exact Mass696.94
IUPAC Nameethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C26H26Br3N3O5/c1-3-36-21(33)14-37-24-20(35-2)11-16(22(28)23(24)29)13-30-32-25(15-7-5-4-6-8-15)31-19-10-9-17(27)12-18(19)26(32)34/h9-13,15H,3-8,14H2,1-2H3
InChIKeyOBBPYVKQFDIGCT-UHFFFAOYSA-N
XLogP6.56
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.22
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126317165
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126333357
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312504
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126322809
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126343005
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (CID 126341594) is ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br.
What is the InChIKey of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The InChIKey is OBBPYVKQFDIGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br3N3O5/c1-3-36-21(33)14-37-24-20(35-2)11-16(22(28)23(24)29)13-30-32-25(15-7-5-4-6-8-15)31-19-10-9-17(27)12-18(19)26(32)34/h9-13,15H,3-8,14H2,1-2H3.
What are the key properties of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 700.22 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126341594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).