(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C21H19ClFNO2 — CID 6150631

IUPAC(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H19ClFNO2/c1-21(2,3)20(25)15(12-24)11-14-7-9-16(10-8-14)26-13-17-18(22)5-4-6-19(17)23/h4-11H,13H2,1-3H3/b15-11+
InChIKeyNTSWPDIBHFGEJW-RVDMUPIBSA-N
MW371.84 g/mol
LogP5.58
Rot. Bonds5

About (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 6150631) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID6150631
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC Name(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H19ClFNO2/c1-21(2,3)20(25)15(12-24)11-14-7-9-16(10-8-14)26-13-17-18(22)5-4-6-19(17)23/h4-11H,13H2,1-3H3/b15-11+
InChIKeyNTSWPDIBHFGEJW-RVDMUPIBSA-N
XLogP5.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.84
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818810
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 75460214
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 50871381
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83950958
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 124651830
methyl (2R)-2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-methylpropanoate
CID 175813154
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 6150631) is (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/c1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is NTSWPDIBHFGEJW-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c1-21(2,3)20(25)15(12-24)11-14-7-9-16(10-8-14)26-13-17-18(22)5-4-6-19(17)23/h4-11H,13H2,1-3H3/b15-11+.
What are the key properties of (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 371.84 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 6150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).