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

C22H20Br2ClN3O5 — CID 126309522

IUPACethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C22H20Br2ClN3O5/c1-4-17-27-15-7-6-13(23)9-14(15)22(30)28(17)26-10-12-8-16(31-3)21(20(25)19(12)24)33-11-18(29)32-5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyGVLDHZNDEFBLOV-UHFFFAOYSA-N
MW601.68 g/mol
LogP4.97
Rot. Bonds8

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

ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 126309522) has the molecular formula C22H20Br2ClN3O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
PubChem CID126309522
Molecular FormulaC22H20Br2ClN3O5
Molecular Weight601.68 g/mol
Exact Mass598.95
IUPAC Nameethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C22H20Br2ClN3O5/c1-4-17-27-15-7-6-13(23)9-14(15)22(30)28(17)26-10-12-8-16(31-3)21(20(25)19(12)24)33-11-18(29)32-5-2/h6-10H,4-5,11H2,1-3H3
InChIKeyGVLDHZNDEFBLOV-UHFFFAOYSA-N
XLogP4.97
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
6-bromo-3-[(2-bromo-3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126289399
ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126285571
methyl 2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312616
methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126286949
4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126286384
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126333458
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342626
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126312076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (CID 126309522) is ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.
What is the InChIKey of ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?
The InChIKey is GVLDHZNDEFBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClN3O5/c1-4-17-27-15-7-6-13(23)9-14(15)22(30)28(17)26-10-12-8-16(31-3)21(20(25)19(12)24)33-11-18(29)32-5-2/h6-10H,4-5,11H2,1-3H3.
What are the key properties of ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?
ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 601.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126309522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).