2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

C26H18ClN3O6 — CID 126311776

IUPAC2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C26H18ClN3O6/c1-34-21-11-15(10-18(27)24(21)35-14-23(31)32)13-28-30-25(22-12-16-6-2-5-9-20(16)36-22)29-19-8-4-3-7-17(19)26(30)33/h2-13H,14H2,1H3,(H,31,32)
InChIKeyNYNGWXCLYPFTRB-UHFFFAOYSA-N
MW503.90 g/mol
LogP4.82
Rot. Bonds7

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 126311776) has the molecular formula C26H18ClN3O6 and a molecular weight of 503.90 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
PubChem CID126311776
Molecular FormulaC26H18ClN3O6
Molecular Weight503.90 g/mol
Exact Mass503.09
IUPAC Name2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C26H18ClN3O6/c1-34-21-11-15(10-18(27)24(21)35-14-23(31)32)13-28-30-25(22-12-16-6-2-5-9-20(16)36-22)29-19-8-4-3-7-17(19)26(30)33/h2-13H,14H2,1H3,(H,31,32)
InChIKeyNYNGWXCLYPFTRB-UHFFFAOYSA-N
XLogP4.82
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
methyl 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126293346
2-(1-benzofuran-2-yl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 137125802
ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126307367
2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126296967
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126304631
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126289573
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126299631
3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126297696
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126294245
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126294424
2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126300308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 126311776) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The InChIKey is NYNGWXCLYPFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O6/c1-34-21-11-15(10-18(27)24(21)35-14-23(31)32)13-28-30-25(22-12-16-6-2-5-9-20(16)36-22)29-19-8-4-3-7-17(19)26(30)33/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 503.90 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126311776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).