2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate

C29H29N3O6 — CID 3424673

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate
SMILESCOc1ccc(Cc2nc3ccccc3c(=O)n2CCOC(=O)CON=C(C)c2ccccc2)cc1OC
InChIInChI=1S/C29H29N3O6/c1-20(22-9-5-4-6-10-22)31-38-19-28(33)37-16-15-32-27(30-24-12-8-7-11-23(24)29(32)34)18-21-13-14-25(35-2)26(17-21)36-3/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyBNWVGIKGBQFVGT-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.99
Rot. Bonds11

About 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate

2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate (PubChem CID 3424673) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate
PubChem CID3424673
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate
SMILESCOc1ccc(Cc2nc3ccccc3c(=O)n2CCOC(=O)CON=C(C)c2ccccc2)cc1OC
InChIInChI=1S/C29H29N3O6/c1-20(22-9-5-4-6-10-22)31-38-19-28(33)37-16-15-32-27(30-24-12-8-7-11-23(24)29(32)34)18-21-13-14-25(35-2)26(17-21)36-3/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyBNWVGIKGBQFVGT-UHFFFAOYSA-N
XLogP3.99
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.99
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

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenoxyethyl)benzimidazole
CID 3160716
2-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]ethyl 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 3875662
N-(2-benzyl-4-oxoquinazolin-3-yl)-3,4-dimethoxybenzamide
CID 43816379
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenoxypropyl)benzimidazole
CID 18878538
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17032665
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17447474
2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 18878535
3-(2-ethyl-4-oxoquinazolin-3-yl)propyl propanoate
CID 59723876
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
1-[2-(2-chlorophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 18878525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate (CID 3424673) is 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate is COc1ccc(Cc2nc3ccccc3c(=O)n2CCOC(=O)CON=C(C)c2ccccc2)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate?
The InChIKey is BNWVGIKGBQFVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-20(22-9-5-4-6-10-22)31-38-19-28(33)37-16-15-32-27(30-24-12-8-7-11-23(24)29(32)34)18-21-13-14-25(35-2)26(17-21)36-3/h4-14,17H,15-16,18-19H2,1-3H3.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate?
2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate has a molecular weight of 515.57 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-3-yl]ethyl 2-(1-phenylethylideneamino)oxyacetate is sourced from PubChem (CID 3424673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).