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

C25H27FN2 — CID 50868738

IUPAC(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile
SMILESCCCN1c2cc(C)c(/C=C(\C#N)c3ccc(F)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H27FN2/c1-6-11-28-24-12-17(2)20(14-23(24)18(3)15-25(28,4)5)13-21(16-27)19-7-9-22(26)10-8-19/h7-10,12-15H,6,11H2,1-5H3/b21-13+
InChIKeyANVVMOGKXLYMQR-FYJGNVAPSA-N
MW374.50 g/mol
LogP6.61
Rot. Bonds4

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

(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile (PubChem CID 50868738) has the molecular formula C25H27FN2 and a molecular weight of 374.50 g/mol. Its IUPAC name is (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile
PubChem CID50868738
Molecular FormulaC25H27FN2
Molecular Weight374.50 g/mol
Exact Mass374.22
IUPAC Name(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile
SMILESCCCN1c2cc(C)c(/C=C(\C#N)c3ccc(F)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H27FN2/c1-6-11-28-24-12-17(2)20(14-23(24)18(3)15-25(28,4)5)13-21(16-27)19-7-9-22(26)10-8-19/h7-10,12-15H,6,11H2,1-5H3/b21-13+
InChIKeyANVVMOGKXLYMQR-FYJGNVAPSA-N
XLogP6.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50868746
(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile
CID 50870009
2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
CID 50869539
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
N-(2-fluorophenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50869014
N-(4-fluoro-3-methylphenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868999
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443
3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868976
(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50867698
N-(2-methoxyphenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868462
(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50862581

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile (CID 50868738) is (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile is CCCN1c2cc(C)c(/C=C(\C#N)c3ccc(F)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile?
The InChIKey is ANVVMOGKXLYMQR-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27FN2/c1-6-11-28-24-12-17(2)20(14-23(24)18(3)15-25(28,4)5)13-21(16-27)19-7-9-22(26)10-8-19/h7-10,12-15H,6,11H2,1-5H3/b21-13+.
What are the key properties of (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile?
(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile has a molecular weight of 374.50 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50868738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).