ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C26H21BrN4O6 — CID 126412990

IUPACethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21BrN4O6/c1-3-36-26(33)16(2)37-23-20(27)13-17(14-22(23)31(34)35)15-28-30-24(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)25(30)32/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyYVTQYCLOEHNQIR-MRXNPFEDSA-N
MW565.38 g/mol
LogP4.95
Rot. Bonds8

About ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126412990) has the molecular formula C26H21BrN4O6 and a molecular weight of 565.38 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126412990
Molecular FormulaC26H21BrN4O6
Molecular Weight565.38 g/mol
Exact Mass564.06
IUPAC Nameethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21BrN4O6/c1-3-36-26(33)16(2)37-23-20(27)13-17(14-22(23)31(34)35)15-28-30-24(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)25(30)32/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyYVTQYCLOEHNQIR-MRXNPFEDSA-N
XLogP4.95
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.38
LogP ≤ 54.95
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-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate
CID 126280293
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409900
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126322941
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
CID 126313212
methyl (2S)-2-[2-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411426
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126405734
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126412389
3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407386

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126412990) is ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is YVTQYCLOEHNQIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21BrN4O6/c1-3-36-26(33)16(2)37-23-20(27)13-17(14-22(23)31(34)35)15-28-30-24(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)25(30)32/h4-16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 565.38 g/mol, XLogP of 4.95, 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-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126412990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).