methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C25H19ClN4O6 — CID 126410787

IUPACmethyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19ClN4O6/c1-15(25(32)35-2)36-22-19(26)12-16(13-21(22)30(33)34)14-27-29-23(17-8-4-3-5-9-17)28-20-11-7-6-10-18(20)24(29)31/h3-15H,1-2H3/t15-/m0/s1
InChIKeyQGYOHRRMORTEJC-HNNXBMFYSA-N
MW506.90 g/mol
LogP4.45
Rot. Bonds7

About methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126410787) has the molecular formula C25H19ClN4O6 and a molecular weight of 506.90 g/mol. Its IUPAC name is methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126410787
Molecular FormulaC25H19ClN4O6
Molecular Weight506.90 g/mol
Exact Mass506.10
IUPAC Namemethyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19ClN4O6/c1-15(25(32)35-2)36-22-19(26)12-16(13-21(22)30(33)34)14-27-29-23(17-8-4-3-5-9-17)28-20-11-7-6-10-18(20)24(29)31/h3-15H,1-2H3/t15-/m0/s1
InChIKeyQGYOHRRMORTEJC-HNNXBMFYSA-N
XLogP4.45
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 54.45
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

methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
methyl (2S)-2-[2-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411426
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126412990
2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126407290
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058329
ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126286513
methyl (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290462
2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126410787) is methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is QGYOHRRMORTEJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19ClN4O6/c1-15(25(32)35-2)36-22-19(26)12-16(13-21(22)30(33)34)14-27-29-23(17-8-4-3-5-9-17)28-20-11-7-6-10-18(20)24(29)31/h3-15H,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 506.90 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126410787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).