(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H15F3N2O — CID 50855351

IUPAC(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(-n2ccc(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C21H15F3N2O/c1-27-20-8-6-19(7-9-20)26-11-10-15(14-26)12-17(13-25)16-2-4-18(5-3-16)21(22,23)24/h2-12,14H,1H3/b17-12+
InChIKeyVMTKIMHYFGHIOJ-SFQUDFHCSA-N
MW368.36 g/mol
LogP5.57
Rot. Bonds4

About (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50855351) has the molecular formula C21H15F3N2O and a molecular weight of 368.36 g/mol. Its IUPAC name is (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID50855351
Molecular FormulaC21H15F3N2O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(-n2ccc(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C21H15F3N2O/c1-27-20-8-6-19(7-9-20)26-11-10-15(14-26)12-17(13-25)16-2-4-18(5-3-16)21(22,23)24/h2-12,14H,1H3/b17-12+
InChIKeyVMTKIMHYFGHIOJ-SFQUDFHCSA-N
XLogP5.57
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855158
(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50857608
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598715
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
1-[3-methoxy-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
CID 122476116
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855772
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855755
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50853937

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50855351) is (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is COc1ccc(-n2ccc(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is VMTKIMHYFGHIOJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H15F3N2O/c1-27-20-8-6-19(7-9-20)26-11-10-15(14-26)12-17(13-25)16-2-4-18(5-3-16)21(22,23)24/h2-12,14H,1H3/b17-12+.
What are the key properties of (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 368.36 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).