2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide

C28H24N4O5 — CID 135526039

IUPAC2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4ccccc4c(=O)[nH]3)cc2OC)cc1
InChIInChI=1S/C28H24N4O5/c1-3-36-21-11-9-20(10-12-21)30-26(33)17-37-24-13-8-18(15-25(24)35-2)14-19(16-29)27-31-23-7-5-4-6-22(23)28(34)32-27/h4-15H,3,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyNRWRGMGCGZDCFS-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.41
Rot. Bonds9

About 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide

2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide (PubChem CID 135526039) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
PubChem CID135526039
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4ccccc4c(=O)[nH]3)cc2OC)cc1
InChIInChI=1S/C28H24N4O5/c1-3-36-21-11-9-20(10-12-21)30-26(33)17-37-24-13-8-18(15-25(24)35-2)14-19(16-29)27-31-23-7-5-4-6-22(23)28(34)32-27/h4-15H,3,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyNRWRGMGCGZDCFS-UHFFFAOYSA-N
XLogP4.41
TPSA126.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135602702
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135520887
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126395821
2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126395542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide (CID 135526039) is 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4ccccc4c(=O)[nH]3)cc2OC)cc1.
What is the InChIKey of 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is NRWRGMGCGZDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-3-36-21-11-9-20(10-12-21)30-26(33)17-37-24-13-8-18(15-25(24)35-2)14-19(16-29)27-31-23-7-5-4-6-22(23)28(34)32-27/h4-15H,3,17H2,1-2H3,(H,30,33)(H,31,32,34).
What are the key properties of 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide?
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 496.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 135526039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).