2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C26H23N3O5 — CID 6872002

IUPAC2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C26H23N3O5/c1-17-6-5-7-18(2)25(17)34-15-23-28-22-9-4-3-8-21(22)26(32)29(23)27-14-19-10-12-20(13-11-19)33-16-24(30)31/h3-14H,15-16H2,1-2H3,(H,30,31)/b27-14+
InChIKeyNFYBBPRSJWLVMJ-MZJWZYIUSA-N
MW457.49 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 6872002) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
PubChem CID6872002
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESCc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C26H23N3O5/c1-17-6-5-7-18(2)25(17)34-15-23-28-22-9-4-3-8-21(22)26(32)29(23)27-14-19-10-12-20(13-11-19)33-16-24(30)31/h3-14H,15-16H2,1-2H3,(H,30,31)/b27-14+
InChIKeyNFYBBPRSJWLVMJ-MZJWZYIUSA-N
XLogP3.94
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid with MolForge

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Related Compounds

4(3H)-Quinazolinone, 3-(((4-methoxyphenyl)methylene)amino)-2-phenyl-
CID 9571030
3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135650632
3-[(E)-(4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6859245
2-(2,6-dimethylphenoxy)-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 1042977
3-[2-(2,4-Dimethylphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 1839665
2-(4-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]quinazolin-4(3H)-one
CID 1967895
3-{2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl}-4(3H)-quinazolinone oxalate
CID 2924209
3-(2-(2,6-dimethylphenoxy)ethyl)-2-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 3710468
3-[(E)-furan-2-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6865892
2-[(2-methylphenoxy)methyl]-3-{[(E)-(3-nitrophenyl)methylidene]amino}quinazolin-4(3H)-one
CID 6885807
(E)-3-((2-hydroxy-5-methyl-3-nitrobenzylidene)amino)-2-((o-tolyloxy)methyl)quinazolin-4(3H)-one
CID 135498011
3-{[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135517096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 6872002) is 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is NFYBBPRSJWLVMJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-6-5-7-18(2)25(17)34-15-23-28-22-9-4-3-8-21(22)26(32)29(23)27-14-19-10-12-20(13-11-19)33-16-24(30)31/h3-14H,15-16H2,1-2H3,(H,30,31)/b27-14+.
What are the key properties of 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-[(2,6-dimethylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 6872002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).