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

C27H28Br3N3O5 — CID 126329593

IUPACethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C27H28Br3N3O5/c1-3-36-21-12-17(23(29)24(30)25(21)38-15-22(34)37-4-2)14-31-33-26(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)27(33)35/h10-14,16H,3-9,15H2,1-2H3
InChIKeyOCZADEBKHYNFNC-UHFFFAOYSA-N
MW714.25 g/mol
LogP6.95
Rot. Bonds9

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

ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate (PubChem CID 126329593) has the molecular formula C27H28Br3N3O5 and a molecular weight of 714.25 g/mol. Its IUPAC name is ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
PubChem CID126329593
Molecular FormulaC27H28Br3N3O5
Molecular Weight714.25 g/mol
Exact Mass710.96
IUPAC Nameethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c1Br
InChIInChI=1S/C27H28Br3N3O5/c1-3-36-21-12-17(23(29)24(30)25(21)38-15-22(34)37-4-2)14-31-33-26(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)27(33)35/h10-14,16H,3-9,15H2,1-2H3
InChIKeyOCZADEBKHYNFNC-UHFFFAOYSA-N
XLogP6.95
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.25
LogP ≤ 56.95
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-methoxyphenoxy]acetate
CID 126341594
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-[[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
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126341611
methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126321813
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249

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-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate (CID 126329593) is ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(OCC)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-ethoxyphenoxy]acetate?
The InChIKey is OCZADEBKHYNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Br3N3O5/c1-3-36-21-12-17(23(29)24(30)25(21)38-15-22(34)37-4-2)14-31-33-26(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)27(33)35/h10-14,16H,3-9,15H2,1-2H3.
What are the key properties of ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate?
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate has a molecular weight of 714.25 g/mol, XLogP of 6.95, 9 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-ethoxyphenoxy]acetate is sourced from PubChem (CID 126329593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).