ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate

C22H20BrClN4O6 — CID 126305491

IUPACethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20BrClN4O6/c1-4-19-26-17-7-6-14(23)9-16(17)21(29)27(19)25-11-13-8-15(24)10-18(28(31)32)20(13)34-12(3)22(30)33-5-2/h6-12H,4-5H2,1-3H3/t12-/m1/s1
InChIKeySDBQEBUBVVJEAJ-GFCCVEGCSA-N
MW551.78 g/mol
LogP4.50
Rot. Bonds8

About ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate

ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate (PubChem CID 126305491) has the molecular formula C22H20BrClN4O6 and a molecular weight of 551.78 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
PubChem CID126305491
Molecular FormulaC22H20BrClN4O6
Molecular Weight551.78 g/mol
Exact Mass550.03
IUPAC Nameethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20BrClN4O6/c1-4-19-26-17-7-6-14(23)9-16(17)21(29)27(19)25-11-13-8-15(24)10-18(28(31)32)20(13)34-12(3)22(30)33-5-2/h6-12H,4-5H2,1-3H3/t12-/m1/s1
InChIKeySDBQEBUBVVJEAJ-GFCCVEGCSA-N
XLogP4.50
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126338159
methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
CID 126298711
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
ethyl (2S)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126329111
ethyl (2R)-2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126329113
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126332536
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126326739
ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126285571
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126313835
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate (CID 126305491) is ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate?
The InChIKey is SDBQEBUBVVJEAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20BrClN4O6/c1-4-19-26-17-7-6-14(23)9-16(17)21(29)27(19)25-11-13-8-15(24)10-18(28(31)32)20(13)34-12(3)22(30)33-5-2/h6-12H,4-5H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate?
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate has a molecular weight of 551.78 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126305491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).