(Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C28H25N3O3 — CID 136781560

About (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 136781560) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 136781560
• Molecular Formula: C28H25N3O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.19
• IUPAC Name: (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)ccc1OCc1cc(C)ccc1C
• InChI: InChI=1S/C28H25N3O3/c1-4-33-26-15-20(11-12-25(26)34-17-22-13-18(2)9-10-19(22)3)14-21(16-29)27-30-24-8-6-5-7-23(24)28(32)31-27/h5-15H,4,17H2,1-3H3,(H,30,31,32)/b21-14-
• InChIKey: MLEYFIUMTLGEKO-STZFKDTASA-N
• XLogP: 5.58
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 136781560) is (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccccc3c(=O)[nH]2)ccc1OCc1cc(C)ccc1C.

What is the InChIKey of (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The InChIKey is MLEYFIUMTLGEKO-STZFKDTASA-N. The full InChI is InChI=1S/C28H25N3O3/c1-4-33-26-15-20(11-12-25(26)34-17-22-13-18(2)9-10-19(22)3)14-21(16-29)27-30-24-8-6-5-7-23(24)28(32)31-27/h5-15H,4,17H2,1-3H3,(H,30,31,32)/b21-14-.

What are the key properties of (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

(Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 451.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136781560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).