(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile

C18H13F2NO2 — CID 155774784

IUPAC(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
SMILESCOc1ccc(C(=O)C(F)(F)/C=C(/C#N)c2ccccc2)cc1
InChIInChI=1S/C18H13F2NO2/c1-23-16-9-7-14(8-10-16)17(22)18(19,20)11-15(12-21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyOLJMUVDCRVSHLF-PTNGSMBKSA-N
MW313.30 g/mol
LogP4.12
Rot. Bonds5

About (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile

(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile (PubChem CID 155774784) has the molecular formula C18H13F2NO2 and a molecular weight of 313.30 g/mol. Its IUPAC name is (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
PubChem CID155774784
Molecular FormulaC18H13F2NO2
Molecular Weight313.30 g/mol
Exact Mass313.09
IUPAC Name(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
SMILESCOc1ccc(C(=O)C(F)(F)/C=C(/C#N)c2ccccc2)cc1
InChIInChI=1S/C18H13F2NO2/c1-23-16-9-7-14(8-10-16)17(22)18(19,20)11-15(12-21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-
InChIKeyOLJMUVDCRVSHLF-PTNGSMBKSA-N
XLogP4.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
CID 101045592
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
[(E)-3,3-difluoro-1-(4-methylphenyl)-4-oxo-4-phenylbut-1-enyl] thiocyanate
CID 171784635
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
CID 101453823
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile?
The IUPAC name of (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile (CID 155774784) is (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile.
What is the SMILES notation for (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile?
The canonical SMILES for (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile is COc1ccc(C(=O)C(F)(F)/C=C(/C#N)c2ccccc2)cc1.
What is the InChIKey of (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile?
The InChIKey is OLJMUVDCRVSHLF-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H13F2NO2/c1-23-16-9-7-14(8-10-16)17(22)18(19,20)11-15(12-21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-.
What are the key properties of (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile?
(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile has a molecular weight of 313.30 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile is sourced from PubChem (CID 155774784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).