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

C22H20F3NO2 — CID 67598062

IUPAC(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1
InChIInChI=1S/C22H20F3NO2/c1-27-20-10-9-15(12-21(20)28-19-7-2-3-8-19)11-17(14-26)16-5-4-6-18(13-16)22(23,24)25/h4-6,9-13,19H,2-3,7-8H2,1H3/b17-11+
InChIKeyXDHVITOJJUSNPD-GZTJUZNOSA-N
MW387.40 g/mol
LogP6.10
Rot. Bonds5

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

(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 67598062) 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-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID67598062
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1
InChIInChI=1S/C22H20F3NO2/c1-27-20-10-9-15(12-21(20)28-19-7-2-3-8-19)11-17(14-26)16-5-4-6-18(13-16)22(23,24)25/h4-6,9-13,19H,2-3,7-8H2,1H3/b17-11+
InChIKeyXDHVITOJJUSNPD-GZTJUZNOSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 67598062) is (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1.
What is the InChIKey of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is XDHVITOJJUSNPD-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-27-20-10-9-15(12-21(20)28-19-7-2-3-8-19)11-17(14-26)16-5-4-6-18(13-16)22(23,24)25/h4-6,9-13,19H,2-3,7-8H2,1H3/b17-11+.
What are the key properties of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(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-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 67598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).