(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid

C26H17Br2N3O5 — CID 126294763

IUPAC(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
SMILESC[C@H](Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C26H17Br2N3O5/c1-14(26(33)34)35-23-18(27)10-15(11-19(23)28)13-29-31-24(22-12-16-6-2-5-9-21(16)36-22)30-20-8-4-3-7-17(20)25(31)32/h2-14H,1H3,(H,33,34)/t14-/m0/s1
InChIKeyIDCHRTSESPUWKW-AWEZNQCLSA-N
MW611.25 g/mol
LogP6.07
Rot. Bonds6

About (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid

(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid (PubChem CID 126294763) has the molecular formula C26H17Br2N3O5 and a molecular weight of 611.25 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
PubChem CID126294763
Molecular FormulaC26H17Br2N3O5
Molecular Weight611.25 g/mol
Exact Mass608.95
IUPAC Name(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid
SMILESC[C@H](Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O
InChIInChI=1S/C26H17Br2N3O5/c1-14(26(33)34)35-23-18(27)10-15(11-19(23)28)13-29-31-24(22-12-16-6-2-5-9-21(16)36-22)30-20-8-4-3-7-17(20)25(31)32/h2-14H,1H3,(H,33,34)/t14-/m0/s1
InChIKeyIDCHRTSESPUWKW-AWEZNQCLSA-N
XLogP6.07
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.25
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2,6-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126300098
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoic acid
CID 126313212
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126306631
(2R)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]propanoic acid
CID 126296207
(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126299456
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126311607
ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-nitrophenoxy]propanoate
CID 126280293
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294081
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
(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
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid (CID 126294763) is (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid is C[C@H](Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid?
The InChIKey is IDCHRTSESPUWKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H17Br2N3O5/c1-14(26(33)34)35-23-18(27)10-15(11-19(23)28)13-29-31-24(22-12-16-6-2-5-9-21(16)36-22)30-20-8-4-3-7-17(20)25(31)32/h2-14H,1H3,(H,33,34)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid?
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid has a molecular weight of 611.25 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]propanoic acid is sourced from PubChem (CID 126294763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).