ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C22H21Br2N3O4 — CID 126291934

IUPACethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C22H21Br2N3O4/c1-4-20-26-18-8-7-15(23)11-16(18)21(28)27(20)25-12-14-6-9-19(17(24)10-14)31-13(3)22(29)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyOHJBHSUHJSXFJP-ZDUSSCGKSA-N
MW551.24 g/mol
LogP4.70
Rot. Bonds7

About ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126291934) has the molecular formula C22H21Br2N3O4 and a molecular weight of 551.24 g/mol. Its IUPAC name is ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126291934
Molecular FormulaC22H21Br2N3O4
Molecular Weight551.24 g/mol
Exact Mass548.99
IUPAC Nameethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C22H21Br2N3O4/c1-4-20-26-18-8-7-15(23)11-16(18)21(28)27(20)25-12-14-6-9-19(17(24)10-14)31-13(3)22(29)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyOHJBHSUHJSXFJP-ZDUSSCGKSA-N
XLogP4.70
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126300158
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744
ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126292505
ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126300444
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126290637
methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126305997
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126291934) is ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is OHJBHSUHJSXFJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Br2N3O4/c1-4-20-26-18-8-7-15(23)11-16(18)21(28)27(20)25-12-14-6-9-19(17(24)10-14)31-13(3)22(29)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 551.24 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126291934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).