fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate

C22H20Cl2FNO3 — CID 142105011

IUPACfluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate
SMILESCc1ccc(OCc2c(Cl)cccc2Cl)cc1/C=C(\CCCCC#N)C(=O)OF
InChIInChI=1S/C22H20Cl2FNO3/c1-15-9-10-18(28-14-19-20(23)7-5-8-21(19)24)13-17(15)12-16(22(27)29-25)6-3-2-4-11-26/h5,7-10,12-13H,2-4,6,14H2,1H3/b16-12+
InChIKeyYBCSTQUCLWJMNZ-FOWTUZBSSA-N
MW436.31 g/mol
LogP6.78
Rot. Bonds9

About fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate

fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate (PubChem CID 142105011) has the molecular formula C22H20Cl2FNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate.

Molecular Properties

Compound Namefluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate
PubChem CID142105011
Molecular FormulaC22H20Cl2FNO3
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Namefluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate
SMILESCc1ccc(OCc2c(Cl)cccc2Cl)cc1/C=C(\CCCCC#N)C(=O)OF
InChIInChI=1S/C22H20Cl2FNO3/c1-15-9-10-18(28-14-19-20(23)7-5-8-21(19)24)13-17(15)12-16(22(27)29-25)6-3-2-4-11-26/h5,7-10,12-13H,2-4,6,14H2,1H3/b16-12+
InChIKeyYBCSTQUCLWJMNZ-FOWTUZBSSA-N
XLogP6.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]-2-methylprop-2-enal
CID 142104995
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878
4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile
CID 70162989
1-(3-cyanopropyl)-5-[(2,6-dichlorophenyl)methoxy]-N,N-diethylindole-2-carboxamide
CID 70029571
[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
1-bromo-4-[(2,6-dichlorophenyl)methoxy]-2-methylbenzene
CID 83133201
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile
CID 134470448
methyl (E)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245057
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154067926

Frequently Asked Questions

What is the IUPAC name of fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate?
The IUPAC name of fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate (CID 142105011) is fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate.
What is the SMILES notation for fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate?
The canonical SMILES for fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate is Cc1ccc(OCc2c(Cl)cccc2Cl)cc1/C=C(\CCCCC#N)C(=O)OF.
What is the InChIKey of fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate?
The InChIKey is YBCSTQUCLWJMNZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H20Cl2FNO3/c1-15-9-10-18(28-14-19-20(23)7-5-8-21(19)24)13-17(15)12-16(22(27)29-25)6-3-2-4-11-26/h5,7-10,12-13H,2-4,6,14H2,1H3/b16-12+.
What are the key properties of fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate?
fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate has a molecular weight of 436.31 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (2E)-6-cyano-2-[[5-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]methylidene]hexanoate is sourced from PubChem (CID 142105011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).