(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C25H20BrFN2O2 — CID 17269493

IUPAC(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C25H20BrFN2O2/c1-2-17-7-10-22(11-8-17)29-25(30)20(15-28)13-19-14-21(26)9-12-24(19)31-16-18-5-3-4-6-23(18)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13+
InChIKeyLDSTYKITUCYJLJ-DEDYPNTBSA-N
MW479.35 g/mol
LogP6.28
Rot. Bonds7

About (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 17269493) has the molecular formula C25H20BrFN2O2 and a molecular weight of 479.35 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID17269493
Molecular FormulaC25H20BrFN2O2
Molecular Weight479.35 g/mol
Exact Mass478.07
IUPAC Name(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C25H20BrFN2O2/c1-2-17-7-10-22(11-8-17)29-25(30)20(15-28)13-19-14-21(26)9-12-24(19)31-16-18-5-3-4-6-23(18)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13+
InChIKeyLDSTYKITUCYJLJ-DEDYPNTBSA-N
XLogP6.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 56.28
H-Bond Donors ≤ 51
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

(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 94829965
(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 124540862
3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 5034130
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 17269493) is (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccccc2F)cc1.
What is the InChIKey of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is LDSTYKITUCYJLJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H20BrFN2O2/c1-2-17-7-10-22(11-8-17)29-25(30)20(15-28)13-19-14-21(26)9-12-24(19)31-16-18-5-3-4-6-23(18)27/h3-14H,2,16H2,1H3,(H,29,30)/b20-13+.
What are the key properties of (E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 479.35 g/mol, XLogP of 6.28, 7 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-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 17269493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).