(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C25H20N4O7 — CID 126406324

IUPAC(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O
InChIInChI=1S/C25H20N4O7/c1-15(25(31)32)36-22-20(29(33)34)12-16(13-21(22)35-2)14-26-28-23(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)24(28)30/h3-15H,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyCHPGWTCGNZDCRS-HNNXBMFYSA-N
MW488.46 g/mol
LogP3.71
Rot. Bonds8

About (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126406324) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126406324
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O
InChIInChI=1S/C25H20N4O7/c1-15(25(31)32)36-22-20(29(33)34)12-16(13-21(22)35-2)14-26-28-23(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)24(28)30/h3-15H,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyCHPGWTCGNZDCRS-HNNXBMFYSA-N
XLogP3.71
TPSA146.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034
(2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoic acid
CID 126312165
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126304212
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313
methyl (2S)-2-[2-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411426
ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126412990
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126409104
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126412389
(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126286513
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126406324) is (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is CHPGWTCGNZDCRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20N4O7/c1-15(25(31)32)36-22-20(29(33)34)12-16(13-21(22)35-2)14-26-28-23(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)24(28)30/h3-15H,1-2H3,(H,31,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 488.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126406324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).