(E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

C28H25ClN2O4 — CID 22403889

About (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 22403889) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 22403889
• Molecular Formula: C28H25ClN2O4
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.15
• IUPAC Name: (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cnc3c(C)cc(C)cc3c2-c2ccccc2Cl)cc(OC)c1O
• InChI: InChI=1S/C28H25ClN2O4/c1-16-11-17(2)27-20(12-16)26(19-7-5-6-8-21(19)29)22(15-30-27)31-25(32)10-9-18-13-23(34-3)28(33)24(14-18)35-4/h5-15,33H,1-4H3,(H,31,32)/b10-9+
• InChIKey: FSJGAXXOCVNXEO-MDZDMXLPSA-N
• XLogP: 6.55
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (CID 22403889) is (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cnc3c(C)cc(C)cc3c2-c2ccccc2Cl)cc(OC)c1O.

What is the InChIKey of (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?

The InChIKey is FSJGAXXOCVNXEO-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-16-11-17(2)27-20(12-16)26(19-7-5-6-8-21(19)29)22(15-30-27)31-25(32)10-9-18-13-23(34-3)28(33)24(14-18)35-4/h5-15,33H,1-4H3,(H,31,32)/b10-9+.

What are the key properties of (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?

(E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 488.97 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 22403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).