(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C22H20F3NO2 — CID 67598715

IUPAC(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cc2)cc1OC1CCCC1
InChIInChI=1S/C22H20F3NO2/c1-27-20-11-6-15(13-21(20)28-19-4-2-3-5-19)12-17(14-26)16-7-9-18(10-8-16)22(23,24)25/h6-13,19H,2-5H2,1H3/b17-12+
InChIKeySRXGPMUORSFXPA-SFQUDFHCSA-N
MW387.40 g/mol
LogP6.10
Rot. Bonds5

About (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 67598715) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID67598715
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cc2)cc1OC1CCCC1
InChIInChI=1S/C22H20F3NO2/c1-27-20-11-6-15(13-21(20)28-19-4-2-3-5-19)12-17(14-26)16-7-9-18(10-8-16)22(23,24)25/h6-13,19H,2-5H2,1H3/b17-12+
InChIKeySRXGPMUORSFXPA-SFQUDFHCSA-N
XLogP6.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 56.10
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

(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 67598126
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
CID 67713232
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]pyridine
CID 54153043

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 67598715) is (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cc2)cc1OC1CCCC1.
What is the InChIKey of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is SRXGPMUORSFXPA-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-27-20-11-6-15(13-21(20)28-19-4-2-3-5-19)12-17(14-26)16-7-9-18(10-8-16)22(23,24)25/h6-13,19H,2-5H2,1H3/b17-12+.
What are the key properties of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 387.40 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 67598715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).