4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile

C25H14F3NO3 — CID 11618900

IUPAC4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\OC(=O)C(c4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1
InChIInChI=1S/C25H14F3NO3/c26-25(27,28)20-11-9-19(10-12-20)22-23(30)21(32-24(22)31)13-15-1-5-17(6-2-15)18-7-3-16(14-29)4-8-18/h1-13,22H/b21-13-
InChIKeyRIEHCLPZAXKPGR-BKUYFWCQSA-N
MW433.39 g/mol
LogP5.49
Rot. Bonds3

About 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile

4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile (PubChem CID 11618900) has the molecular formula C25H14F3NO3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile
PubChem CID11618900
Molecular FormulaC25H14F3NO3
Molecular Weight433.39 g/mol
Exact Mass433.09
IUPAC Name4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C3\OC(=O)C(c4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1
InChIInChI=1S/C25H14F3NO3/c26-25(27,28)20-11-9-19(10-12-20)22-23(30)21(32-24(22)31)13-15-1-5-17(6-2-15)18-7-3-16(14-29)4-8-18/h1-13,22H/b21-13-
InChIKeyRIEHCLPZAXKPGR-BKUYFWCQSA-N
XLogP5.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile (CID 11618900) is 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(/C=C3\OC(=O)C(c4ccc(C(F)(F)F)cc4)C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile?
The InChIKey is RIEHCLPZAXKPGR-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H14F3NO3/c26-25(27,28)20-11-9-19(10-12-20)22-23(30)21(32-24(22)31)13-15-1-5-17(6-2-15)18-7-3-16(14-29)4-8-18/h1-13,22H/b21-13-.
What are the key properties of 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile?
4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile has a molecular weight of 433.39 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[3,5-dioxo-4-[4-(trifluoromethyl)phenyl]oxolan-2-ylidene]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11618900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).