(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate

C19H15F2NO2 — CID 59069860

IUPAC(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
SMILESC/C=C\CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C19H15F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h2-3,6-11H,4-5H2,1H3/b3-2-
InChIKeySFOGYXZKRQHGCB-IHWYPQMZSA-N
MW327.33 g/mol
LogP4.56
Rot. Bonds5

About (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate

(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate (PubChem CID 59069860) has the molecular formula C19H15F2NO2 and a molecular weight of 327.33 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
PubChem CID59069860
Molecular FormulaC19H15F2NO2
Molecular Weight327.33 g/mol
Exact Mass327.11
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
SMILESC/C=C\CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C19H15F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h2-3,6-11H,4-5H2,1H3/b3-2-
InChIKeySFOGYXZKRQHGCB-IHWYPQMZSA-N
XLogP4.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.56
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-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
CID 70145832
(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) benzoate
CID 56628718
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(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
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052896
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
CID 139855369
[4-[(E)-pent-3-enyl]phenyl] 4-[3,5-difluoro-4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58699227

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate (CID 59069860) is (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate is C/C=C\CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate?
The InChIKey is SFOGYXZKRQHGCB-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H15F2NO2/c1-2-3-4-5-13-6-8-14(9-7-13)19(23)24-15-10-17(20)16(12-22)18(21)11-15/h2-3,6-11H,4-5H2,1H3/b3-2-.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate?
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate has a molecular weight of 327.33 g/mol, XLogP of 4.56, 5 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-[(Z)-pent-3-enyl]benzoate is sourced from PubChem (CID 59069860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).