(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C19H14BrFN2O2 — CID 2350414

IUPAC(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESC=CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H14BrFN2O2/c1-2-9-25-18-8-3-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-16(21)5-7-17/h2-8,10-11H,1,9H2,(H,23,24)/b14-10+
InChIKeyJINKIGKGZULDHP-GXDHUFHOSA-N
MW401.24 g/mol
LogP4.70
Rot. Bonds6

About (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 2350414) has the molecular formula C19H14BrFN2O2 and a molecular weight of 401.24 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID2350414
Molecular FormulaC19H14BrFN2O2
Molecular Weight401.24 g/mol
Exact Mass400.02
IUPAC Name(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESC=CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H14BrFN2O2/c1-2-9-25-18-8-3-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-16(21)5-7-17/h2-8,10-11H,1,9H2,(H,23,24)/b14-10+
InChIKeyJINKIGKGZULDHP-GXDHUFHOSA-N
XLogP4.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.70
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)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
(Z)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372130
3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 5122125
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3619415
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126053246
(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17269493
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 2350414) is (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is C=CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is JINKIGKGZULDHP-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H14BrFN2O2/c1-2-9-25-18-8-3-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-16(21)5-7-17/h2-8,10-11H,1,9H2,(H,23,24)/b14-10+.
What are the key properties of (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 401.24 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2350414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).