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

C26H18ClN3O5 — CID 126304083

IUPAC(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C26H18ClN3O5/c1-15(26(32)33)34-22-11-10-18(27)12-17(22)14-28-30-24(23-13-16-6-2-5-9-21(16)35-23)29-20-8-4-3-7-19(20)25(30)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1
InChIKeyLPKWWZFNXLKZKK-OAHLLOKOSA-N
MW487.90 g/mol
LogP5.20
Rot. Bonds6

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

(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid (PubChem CID 126304083) has the molecular formula C26H18ClN3O5 and a molecular weight of 487.90 g/mol. Its IUPAC name is (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
PubChem CID126304083
Molecular FormulaC26H18ClN3O5
Molecular Weight487.90 g/mol
Exact Mass487.09
IUPAC Name(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C26H18ClN3O5/c1-15(26(32)33)34-22-11-10-18(27)12-17(22)14-28-30-24(23-13-16-6-2-5-9-21(16)35-23)29-20-8-4-3-7-19(20)25(30)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1
InChIKeyLPKWWZFNXLKZKK-OAHLLOKOSA-N
XLogP5.20
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126312183
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetamide
CID 126306662
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298809
(2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126306240
(2R)-2-[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299825
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
CID 126314475
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile
CID 126298406
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126298598
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126306631
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126303394
(2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126287129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid (CID 126304083) is (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid is C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The InChIKey is LPKWWZFNXLKZKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H18ClN3O5/c1-15(26(32)33)34-22-11-10-18(27)12-17(22)14-28-30-24(23-13-16-6-2-5-9-21(16)35-23)29-20-8-4-3-7-19(20)25(30)31/h2-15H,1H3,(H,32,33)/t15-/m1/s1.
What are the key properties of (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid has a molecular weight of 487.90 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126304083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).