(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile

C23H27FN2O — CID 3003787

IUPAC(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile
SMILESCC/C(=C(/C#N)c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C23H27FN2O/c1-4-22(23(17-25)19-7-11-20(24)12-8-19)18-9-13-21(14-10-18)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3/b23-22+
InChIKeyWEIFHEZCNIWSPP-GHVJWSGMSA-N
MW366.48 g/mol
LogP5.39
Rot. Bonds9

About (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile

(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile (PubChem CID 3003787) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile
PubChem CID3003787
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile
SMILESCC/C(=C(/C#N)c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C23H27FN2O/c1-4-22(23(17-25)19-7-11-20(24)12-8-19)18-9-13-21(14-10-18)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3/b23-22+
InChIKeyWEIFHEZCNIWSPP-GHVJWSGMSA-N
XLogP5.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
CID 15123161
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine
CID 164901752
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
N-ethyl-3-(4-fluorophenoxy)-N-propylpropan-1-amine
CID 171832104
(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile?
The IUPAC name of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile (CID 3003787) is (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile is CC/C(=C(/C#N)c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1.
What is the InChIKey of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile?
The InChIKey is WEIFHEZCNIWSPP-GHVJWSGMSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-4-22(23(17-25)19-7-11-20(24)12-8-19)18-9-13-21(14-10-18)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3/b23-22+.
What are the key properties of (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile?
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile has a molecular weight of 366.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile is sourced from PubChem (CID 3003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).