2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C20H19BrN2O3 — CID 90682192

IUPAC2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(OCC)cc2)c1
InChIInChI=1S/C20H19BrN2O3/c1-3-26-18-10-8-16(9-11-18)22-19(24)12-7-15-5-4-6-17(13-15)23-20(25)14(2)21/h4-13H,2-3H2,1H3,(H,22,24)(H,23,25)/b12-7+
InChIKeyFQNNBSCUWLROOG-KPKJPENVSA-N
MW415.29 g/mol
LogP4.58
Rot. Bonds7

About 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 90682192) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID90682192
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(OCC)cc2)c1
InChIInChI=1S/C20H19BrN2O3/c1-3-26-18-10-8-16(9-11-18)22-19(24)12-7-15-5-4-6-17(13-15)23-20(25)14(2)21/h4-13H,2-3H2,1H3,(H,22,24)(H,23,25)/b12-7+
InChIKeyFQNNBSCUWLROOG-KPKJPENVSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 90682192) is 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(OCC)cc2)c1.
What is the InChIKey of 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is FQNNBSCUWLROOG-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-3-26-18-10-8-16(9-11-18)22-19(24)12-7-15-5-4-6-17(13-15)23-20(25)14(2)21/h4-13H,2-3H2,1H3,(H,22,24)(H,23,25)/b12-7+.
What are the key properties of 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(E)-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90682192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).