[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate

C24H13F6NO2 — CID 39112779

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C24H13F6NO2/c25-23(26,27)19-11-17(12-20(13-19)24(28,29)30)22(32)33-21-8-6-15(7-9-21)10-18(14-31)16-4-2-1-3-5-16/h1-13H/b18-10-
InChIKeyNFLVSZYFTOCUKY-ZDLGFXPLSA-N
MW461.36 g/mol
LogP7.01
Rot. Bonds4

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 39112779) has the molecular formula C24H13F6NO2 and a molecular weight of 461.36 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID39112779
Molecular FormulaC24H13F6NO2
Molecular Weight461.36 g/mol
Exact Mass461.09
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C24H13F6NO2/c25-23(26,27)19-11-17(12-20(13-19)24(28,29)30)22(32)33-21-8-6-15(7-9-21)10-18(14-31)16-4-2-1-3-5-16/h1-13H/b18-10-
InChIKeyNFLVSZYFTOCUKY-ZDLGFXPLSA-N
XLogP7.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
CID 39112941
(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate
CID 170221584
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
CID 2826008
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate (CID 39112779) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate is N#C/C(=C/c1ccc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is NFLVSZYFTOCUKY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H13F6NO2/c25-23(26,27)19-11-17(12-20(13-19)24(28,29)30)22(32)33-21-8-6-15(7-9-21)10-18(14-31)16-4-2-1-3-5-16/h1-13H/b18-10-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 461.36 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 39112779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).