2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C24H18F3NO — CID 2800073

IUPAC2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccc(C(C#N)=Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H18F3NO/c1-17-2-4-19(5-3-17)16-29-23-12-8-20(9-13-23)21(15-28)14-18-6-10-22(11-7-18)24(25,26)27/h2-14H,16H2,1H3
InChIKeyQQMFUYLECAJWKC-UHFFFAOYSA-N
MW393.41 g/mol
LogP6.66
Rot. Bonds5

About 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2800073) has the molecular formula C24H18F3NO and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2800073
Molecular FormulaC24H18F3NO
Molecular Weight393.41 g/mol
Exact Mass393.13
IUPAC Name2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccc(C(C#N)=Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H18F3NO/c1-17-2-4-19(5-3-17)16-29-23-12-8-20(9-13-23)21(15-28)14-18-6-10-22(11-7-18)24(25,26)27/h2-14H,16H2,1H3
InChIKeyQQMFUYLECAJWKC-UHFFFAOYSA-N
XLogP6.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2800073) is 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1ccc(COc2ccc(C(C#N)=Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is QQMFUYLECAJWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO/c1-17-2-4-19(5-3-17)16-29-23-12-8-20(9-13-23)21(15-28)14-18-6-10-22(11-7-18)24(25,26)27/h2-14H,16H2,1H3.
What are the key properties of 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 393.41 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2800073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).