(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

C20H17FN2O2 — CID 24542435

IUPAC(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H17FN2O2/c1-2-11-23-20(24)17(13-22)12-15-7-9-18(10-8-15)25-14-16-5-3-4-6-19(16)21/h2-10,12H,1,11,14H2,(H,23,24)/b17-12+
InChIKeyBTNWWTZGJGGSLL-SFQUDFHCSA-N
MW336.37 g/mol
LogP3.61
Rot. Bonds7

About (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 24542435) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID24542435
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C20H17FN2O2/c1-2-11-23-20(24)17(13-22)12-15-7-9-18(10-8-15)25-14-16-5-3-4-6-19(16)21/h2-10,12H,1,11,14H2,(H,23,24)/b17-12+
InChIKeyBTNWWTZGJGGSLL-SFQUDFHCSA-N
XLogP3.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 24542406
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6129619
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917443
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (CID 24542435) is (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is BTNWWTZGJGGSLL-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-2-11-23-20(24)17(13-22)12-15-7-9-18(10-8-15)25-14-16-5-3-4-6-19(16)21/h2-10,12H,1,11,14H2,(H,23,24)/b17-12+.
What are the key properties of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 336.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 24542435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).