(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C22H18F3N3O5 — CID 126372117

IUPAC(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18F3N3O5/c1-32-20-11-14(10-15(13-26)21(29)27-8-2-3-9-27)4-6-19(20)33-18-7-5-16(22(23,24)25)12-17(18)28(30)31/h4-7,10-12H,2-3,8-9H2,1H3/b15-10+
InChIKeyANEKQYJKSCSBLN-XNTDXEJSSA-N
MW461.40 g/mol
LogP4.94
Rot. Bonds6

About (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126372117) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126372117
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18F3N3O5/c1-32-20-11-14(10-15(13-26)21(29)27-8-2-3-9-27)4-6-19(20)33-18-7-5-16(22(23,24)25)12-17(18)28(30)31/h4-7,10-12H,2-3,8-9H2,1H3/b15-10+
InChIKeyANEKQYJKSCSBLN-XNTDXEJSSA-N
XLogP4.94
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
CID 11561380
(Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2271605
(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375443
(E)-3-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126099706
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
N-[5-[1-cyano-2-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4217181
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664041
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126372117) is (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ANEKQYJKSCSBLN-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-32-20-11-14(10-15(13-26)21(29)27-8-2-3-9-27)4-6-19(20)33-18-7-5-16(22(23,24)25)12-17(18)28(30)31/h4-7,10-12H,2-3,8-9H2,1H3/b15-10+.
What are the key properties of (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 461.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126372117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).