(Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

C24H27ClN2O — CID 50861778

About (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (PubChem CID 50861778) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• PubChem CID: 50861778
• Molecular Formula: C24H27ClN2O
• Molecular Weight: 394.95 g/mol
• Exact Mass: 394.18
• IUPAC Name: (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• SMILES: CCN1c2cc(OC)c(/C=C(\C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H27ClN2O/c1-6-27-22-13-23(28-5)18(12-21(22)16(2)14-24(27,3)4)11-19(15-26)17-7-9-20(25)10-8-17/h7-13,16H,6,14H2,1-5H3/b19-11+
• InChIKey: YKADUXSZKPRQHO-YBFXNURJSA-N
• XLogP: 6.52
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.95
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (CID 50861778) is (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is CCN1c2cc(OC)c(/C=C(\C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C.

What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The InChIKey is YKADUXSZKPRQHO-YBFXNURJSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-6-27-22-13-23(28-5)18(12-21(22)16(2)14-24(27,3)4)11-19(15-26)17-7-9-20(25)10-8-17/h7-13,16H,6,14H2,1-5H3/b19-11+.

What are the key properties of (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

(Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 394.95 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50861778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).