3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C20H21FN2O — CID 3945611

IUPAC3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2ccccc2F)c(OC)c1
InChIInChI=1S/C20H21FN2O/c1-4-23(5-2)17-11-10-15(20(13-17)24-3)12-16(14-22)18-8-6-7-9-19(18)21/h6-13H,4-5H2,1-3H3
InChIKeyIICACPNBIXJWOC-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.74
Rot. Bonds6

About 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3945611) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3945611
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2ccccc2F)c(OC)c1
InChIInChI=1S/C20H21FN2O/c1-4-23(5-2)17-11-10-15(20(13-17)24-3)12-16(14-22)18-8-6-7-9-19(18)21/h6-13H,4-5H2,1-3H3
InChIKeyIICACPNBIXJWOC-UHFFFAOYSA-N
XLogP4.74
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.74
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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Related Compounds

3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3982894
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124550621
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
CID 3702433
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3945611) is 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)c2ccccc2F)c(OC)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is IICACPNBIXJWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-4-23(5-2)17-11-10-15(20(13-17)24-3)12-16(14-22)18-8-6-7-9-19(18)21/h6-13H,4-5H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 324.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3945611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).