N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide

C18H15BrN2O2 — CID 90682183

IUPACN-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H15BrN2O2/c1-13(19)18(23)21-16-9-5-6-14(12-16)10-11-17(22)20-15-7-3-2-4-8-15/h2-12H,1H2,(H,20,22)(H,21,23)/b11-10+
InChIKeyWXKNLMDSNBRDNG-ZHACJKMWSA-N
MW371.23 g/mol
LogP4.19
Rot. Bonds5

About N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide

N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide (PubChem CID 90682183) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide.

Molecular Properties

Compound NameN-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide
PubChem CID90682183
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC NameN-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H15BrN2O2/c1-13(19)18(23)21-16-9-5-6-14(12-16)10-11-17(22)20-15-7-3-2-4-8-15/h2-12H,1H2,(H,20,22)(H,21,23)/b11-10+
InChIKeyWXKNLMDSNBRDNG-ZHACJKMWSA-N
XLogP4.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide?
The IUPAC name of N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide (CID 90682183) is N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide.
What is the SMILES notation for N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide?
The canonical SMILES for N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide is C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccccc2)c1.
What is the InChIKey of N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide?
The InChIKey is WXKNLMDSNBRDNG-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-13(19)18(23)21-16-9-5-6-14(12-16)10-11-17(22)20-15-7-3-2-4-8-15/h2-12H,1H2,(H,20,22)(H,21,23)/b11-10+.
What are the key properties of N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide?
N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide has a molecular weight of 371.23 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide is sourced from PubChem (CID 90682183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).