(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

C17H13BrN2O2 — CID 26537076

IUPAC(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-4-6-15(7-5-14)20-17(21)10-3-13-1-8-16(9-2-13)22-12-11-19/h1-10H,12H2,(H,20,21)/b10-3+
InChIKeyBHGVHGCJDWBIGG-XCVCLJGOSA-N
MW357.21 g/mol
LogP4.00
Rot. Bonds5

About (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (PubChem CID 26537076) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
PubChem CID26537076
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-4-6-15(7-5-14)20-17(21)10-3-13-1-8-16(9-2-13)22-12-11-19/h1-10H,12H2,(H,20,21)/b10-3+
InChIKeyBHGVHGCJDWBIGG-XCVCLJGOSA-N
XLogP4.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 30873472
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734981
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 26086673

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (CID 26537076) is (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
The InChIKey is BHGVHGCJDWBIGG-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-14-4-6-15(7-5-14)20-17(21)10-3-13-1-8-16(9-2-13)22-12-11-19/h1-10H,12H2,(H,20,21)/b10-3+.
What are the key properties of (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide has a molecular weight of 357.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 26537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).