(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

C16H12FNO — CID 69166539

IUPAC(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNO/c1-19-15-8-4-13(5-9-15)16(10-11-18)12-2-6-14(17)7-3-12/h2-10H,1H3/b16-10+
InChIKeyXPSDUJJAACNFCX-MHWRWJLKSA-N
MW253.28 g/mol
LogP3.79
Rot. Bonds3

About (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 69166539) has the molecular formula C16H12FNO and a molecular weight of 253.28 g/mol. Its IUPAC name is (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID69166539
Molecular FormulaC16H12FNO
Molecular Weight253.28 g/mol
Exact Mass253.09
IUPAC Name(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(=C/C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FNO/c1-19-15-8-4-13(5-9-15)16(10-11-18)12-2-6-14(17)7-3-12/h2-10H,1H3/b16-10+
InChIKeyXPSDUJJAACNFCX-MHWRWJLKSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
1-[2,2-difluoro-1-(4-fluorophenyl)ethenyl]-4-methoxybenzene
CID 11623099
2-(4-fluorophenyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 1248488
(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
CID 141489908
3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 131859274
(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 45090787
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
CID 143199000
(Z)-3-(4-methoxyphenyl)selanyl-3-phenylprop-2-enenitrile
CID 10519304

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 69166539) is (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C(=C/C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is XPSDUJJAACNFCX-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H12FNO/c1-19-15-8-4-13(5-9-15)16(10-11-18)12-2-6-14(17)7-3-12/h2-10H,1H3/b16-10+.
What are the key properties of (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 253.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69166539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).