(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid

C26H17BrN4O7 — CID 126313212

IUPAC(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H17BrN4O7/c1-14(26(33)34)37-23-18(27)10-15(11-20(23)31(35)36)13-28-30-24(22-12-16-6-2-5-9-21(16)38-22)29-19-8-4-3-7-17(19)25(30)32/h2-14H,1H3,(H,33,34)/t14-/m1/s1
InChIKeySWEPENQQLSOLSM-CQSZACIVSA-N
MW577.35 g/mol
LogP5.21
Rot. Bonds7

About (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid (PubChem CID 126313212) has the molecular formula C26H17BrN4O7 and a molecular weight of 577.35 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
PubChem CID126313212
Molecular FormulaC26H17BrN4O7
Molecular Weight577.35 g/mol
Exact Mass576.03
IUPAC Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C26H17BrN4O7/c1-14(26(33)34)37-23-18(27)10-15(11-20(23)31(35)36)13-28-30-24(22-12-16-6-2-5-9-21(16)38-22)29-19-8-4-3-7-17(19)25(30)32/h2-14H,1H3,(H,33,34)/t14-/m1/s1
InChIKeySWEPENQQLSOLSM-CQSZACIVSA-N
XLogP5.21
TPSA150.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.35
LogP ≤ 55.21
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

ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate
CID 126280293
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
CID 126294763
2-(1-benzofuran-2-yl)-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126294094
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126298689
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
(2R)-2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126300098
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-nitro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126296286
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126296057
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126285330
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-nitro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126303077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid (CID 126313212) is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid is C[C@@H](Oc1c(Br)cc(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-bromo-6-nitrophenoxy]propanoic acid?
The InChIKey is SWEPENQQLSOLSM-CQSZACIVSA-N. The full InChI is InChI=1S/C26H17BrN4O7/c1-14(26(33)34)37-23-18(27)10-15(11-20(23)31(35)36)13-28-30-24(22-12-16-6-2-5-9-21(16)38-22)29-19-8-4-3-7-17(19)25(30)32/h2-14H,1H3,(H,33,34)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid?
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid has a molecular weight of 577.35 g/mol, XLogP of 5.21, 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-bromo-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126313212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).