(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid

C28H22BrN3O6 — CID 126314475

IUPAC(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O
InChIInChI=1S/C28H22BrN3O6/c1-3-36-23-13-18(20(29)14-24(23)37-16(2)28(34)35)15-30-32-26(25-12-17-8-4-7-11-22(17)38-25)31-21-10-6-5-9-19(21)27(32)33/h4-16H,3H2,1-2H3,(H,34,35)/t16-/m1/s1
InChIKeyXAPGZAXDOAITEJ-MRXNPFEDSA-N
MW576.40 g/mol
LogP5.70
Rot. Bonds8

About (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid (PubChem CID 126314475) has the molecular formula C28H22BrN3O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
PubChem CID126314475
Molecular FormulaC28H22BrN3O6
Molecular Weight576.40 g/mol
Exact Mass575.07
IUPAC Name(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O
InChIInChI=1S/C28H22BrN3O6/c1-3-36-23-13-18(20(29)14-24(23)37-16(2)28(34)35)15-30-32-26(25-12-17-8-4-7-11-22(17)38-25)31-21-10-6-5-9-19(21)27(32)33/h4-16H,3H2,1-2H3,(H,34,35)/t16-/m1/s1
InChIKeyXAPGZAXDOAITEJ-MRXNPFEDSA-N
XLogP5.70
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.40
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286308
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126303394
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289584
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299199
(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-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299217
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126313993
(2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126295327
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate
CID 126295203
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310492

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid (CID 126314475) is (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid?
The InChIKey is XAPGZAXDOAITEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22BrN3O6/c1-3-36-23-13-18(20(29)14-24(23)37-16(2)28(34)35)15-30-32-26(25-12-17-8-4-7-11-22(17)38-25)31-21-10-6-5-9-19(21)27(32)33/h4-16H,3H2,1-2H3,(H,34,35)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid?
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid has a molecular weight of 576.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-bromo-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126314475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).