(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

C23H25FN2O — CID 50859778

IUPAC(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C(\C#N)c1ccc(F)cc1)C(C)CC(C)(C)N2C
InChIInChI=1S/C23H25FN2O/c1-15-13-23(2,3)26(4)21-12-22(27-5)17(11-20(15)21)10-18(14-25)16-6-8-19(24)9-7-16/h6-12,15H,13H2,1-5H3/b18-10+
InChIKeyDZZDYHXKVFMKEU-VCHYOVAHSA-N
MW364.46 g/mol
LogP5.62
Rot. Bonds3

About (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (PubChem CID 50859778) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
PubChem CID50859778
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C(\C#N)c1ccc(F)cc1)C(C)CC(C)(C)N2C
InChIInChI=1S/C23H25FN2O/c1-15-13-23(2,3)26(4)21-12-22(27-5)17(11-20(15)21)10-18(14-25)16-6-8-19(24)9-7-16/h6-12,15H,13H2,1-5H3/b18-10+
InChIKeyDZZDYHXKVFMKEU-VCHYOVAHSA-N
XLogP5.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (CID 50859778) is (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is COc1cc2c(cc1/C=C(\C#N)c1ccc(F)cc1)C(C)CC(C)(C)N2C.
What is the InChIKey of (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?
The InChIKey is DZZDYHXKVFMKEU-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-15-13-23(2,3)26(4)21-12-22(27-5)17(11-20(15)21)10-18(14-25)16-6-8-19(24)9-7-16/h6-12,15H,13H2,1-5H3/b18-10+.
What are the key properties of (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?
(Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 364.46 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-fluorophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).