(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate

C20H15F4NO2 — CID 70145832

IUPAC(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccc(CC(F)/C=C/CCF)cc2)cc1F
InChIInChI=1S/C20H15F4NO2/c21-8-2-1-3-15(22)9-13-4-6-14(7-5-13)20(26)27-16-10-18(23)17(12-25)19(24)11-16/h1,3-7,10-11,15H,2,8-9H2/b3-1+
InChIKeyGUAVCLYEHUNEDJ-HNQUOIGGSA-N
MW377.34 g/mol
LogP4.85
Rot. Bonds7

About (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate

(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate (PubChem CID 70145832) has the molecular formula C20H15F4NO2 and a molecular weight of 377.34 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
PubChem CID70145832
Molecular FormulaC20H15F4NO2
Molecular Weight377.34 g/mol
Exact Mass377.10
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccc(CC(F)/C=C/CCF)cc2)cc1F
InChIInChI=1S/C20H15F4NO2/c21-8-2-1-3-15(22)9-13-4-6-14(7-5-13)20(26)27-16-10-18(23)17(12-25)19(24)11-16/h1,3-7,10-11,15H,2,8-9H2/b3-1+
InChIKeyGUAVCLYEHUNEDJ-HNQUOIGGSA-N
XLogP4.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate
CID 157143259
(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139870469
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
CID 129039878

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate (CID 70145832) is (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate is N#Cc1c(F)cc(OC(=O)c2ccc(CC(F)/C=C/CCF)cc2)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate?
The InChIKey is GUAVCLYEHUNEDJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H15F4NO2/c21-8-2-1-3-15(22)9-13-4-6-14(7-5-13)20(26)27-16-10-18(23)17(12-25)19(24)11-16/h1,3-7,10-11,15H,2,8-9H2/b3-1+.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate?
(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate has a molecular weight of 377.34 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate is sourced from PubChem (CID 70145832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).