2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate

C28H27N3O6 — CID 3875662

IUPAC2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(C=NOCC(=O)OCCn2c(COc3ccccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27N3O6/c1-20-7-3-6-10-25(20)36-18-26-30-24-9-5-4-8-23(24)28(33)31(26)15-16-35-27(32)19-37-29-17-21-11-13-22(34-2)14-12-21/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeySACUUCFBNXXVCI-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.89
Rot. Bonds11

About 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate

2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 3875662) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID3875662
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(C=NOCC(=O)OCCn2c(COc3ccccc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27N3O6/c1-20-7-3-6-10-25(20)36-18-26-30-24-9-5-4-8-23(24)28(33)31(26)15-16-35-27(32)19-37-29-17-21-11-13-22(34-2)14-12-21/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeySACUUCFBNXXVCI-UHFFFAOYSA-N
XLogP3.89
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate
CID 3424673
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 1388574
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925967
3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
CID 6901031
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
N-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
CID 3507122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate (CID 3875662) is 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(C=NOCC(=O)OCCn2c(COc3ccccc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is SACUUCFBNXXVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-20-7-3-6-10-25(20)36-18-26-30-24-9-5-4-8-23(24)28(33)31(26)15-16-35-27(32)19-37-29-17-21-11-13-22(34-2)14-12-21/h3-14,17H,15-16,18-19H2,1-2H3.
What are the key properties of 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate?
2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 501.54 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 3875662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).