(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid

C26H16Br2ClN3O5 — CID 126296207

IUPAC(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C26H16Br2ClN3O5/c1-13(26(34)35)36-23-18(28)8-14(9-19(23)29)12-30-32-24(31-20-5-3-2-4-17(20)25(32)33)22-11-15-10-16(27)6-7-21(15)37-22/h2-13H,1H3,(H,34,35)/t13-/m1/s1
InChIKeyQQZXFTKFINNHII-CYBMUJFWSA-N
MW645.69 g/mol
LogP6.72
Rot. Bonds6

About (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid

(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid (PubChem CID 126296207) has the molecular formula C26H16Br2ClN3O5 and a molecular weight of 645.69 g/mol. Its IUPAC name is (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid
PubChem CID126296207
Molecular FormulaC26H16Br2ClN3O5
Molecular Weight645.69 g/mol
Exact Mass642.91
IUPAC Name(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C26H16Br2ClN3O5/c1-13(26(34)35)36-23-18(28)8-14(9-19(23)29)12-30-32-24(31-20-5-3-2-4-17(20)25(32)33)22-11-15-10-16(27)6-7-21(15)37-22/h2-13H,1H3,(H,34,35)/t13-/m1/s1
InChIKeyQQZXFTKFINNHII-CYBMUJFWSA-N
XLogP6.72
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126299456
(2R)-2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126300098
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
CID 126294763
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126305653
ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126293860
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126299238
methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126288672
(2R)-2-[2-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299825
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126313844
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299404
(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126285263
(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126285170

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid (CID 126296207) is (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid is C[C@@H](Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid?
The InChIKey is QQZXFTKFINNHII-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H16Br2ClN3O5/c1-13(26(34)35)36-23-18(28)8-14(9-19(23)29)12-30-32-24(31-20-5-3-2-4-17(20)25(32)33)22-11-15-10-16(27)6-7-21(15)37-22/h2-13H,1H3,(H,34,35)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid?
(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid has a molecular weight of 645.69 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126296207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).