(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid

C26H18N4O7 — CID 126298689

IUPAC(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H18N4O7/c1-15(26(32)33)36-22-11-10-16(12-20(22)30(34)35)14-27-29-24(23-13-17-6-2-5-9-21(17)37-23)28-19-8-4-3-7-18(19)25(29)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1
InChIKeyUPLFKKLIEWXBFF-OAHLLOKOSA-N
MW498.45 g/mol
LogP4.45
Rot. Bonds7

About (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid (PubChem CID 126298689) has the molecular formula C26H18N4O7 and a molecular weight of 498.45 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
PubChem CID126298689
Molecular FormulaC26H18N4O7
Molecular Weight498.45 g/mol
Exact Mass498.12
IUPAC Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H18N4O7/c1-15(26(32)33)36-22-11-10-16(12-20(22)30(34)35)14-27-29-24(23-13-17-6-2-5-9-21(17)37-23)28-19-8-4-3-7-18(19)25(29)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1
InChIKeyUPLFKKLIEWXBFF-OAHLLOKOSA-N
XLogP4.45
TPSA150.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.45
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

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
CID 126313212
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126306631
ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate
CID 126287988
2-(1-benzofuran-2-yl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126299293
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126307441
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
CID 126294763
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
CID 126293314
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid (CID 126298689) is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid is C[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid?
The InChIKey is UPLFKKLIEWXBFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H18N4O7/c1-15(26(32)33)36-22-11-10-16(12-20(22)30(34)35)14-27-29-24(23-13-17-6-2-5-9-21(17)37-23)28-19-8-4-3-7-18(19)25(29)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid?
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid has a molecular weight of 498.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126298689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).