2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide

C20H18BrNO4 — CID 44592477

IUPAC2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1
InChIInChI=1S/C20H18BrNO4/c1-13(21)20(24)22-16-10-7-14(8-11-16)17(23)12-9-15-5-4-6-18(25-2)19(15)26-3/h4-12H,1H2,2-3H3,(H,22,24)/b12-9+
InChIKeyIYQDSUKSRLEXAP-FMIVXFBMSA-N
MW416.27 g/mol
LogP4.45
Rot. Bonds7

About 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide

2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide (PubChem CID 44592477) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
PubChem CID44592477
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1
InChIInChI=1S/C20H18BrNO4/c1-13(21)20(24)22-16-10-7-14(8-11-16)17(23)12-9-15-5-4-6-18(25-2)19(15)26-3/h4-12H,1H2,2-3H3,(H,22,24)/b12-9+
InChIKeyIYQDSUKSRLEXAP-FMIVXFBMSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide (CID 44592477) is 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1.
What is the InChIKey of 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The InChIKey is IYQDSUKSRLEXAP-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-13(21)20(24)22-16-10-7-14(8-11-16)17(23)12-9-15-5-4-6-18(25-2)19(15)26-3/h4-12H,1H2,2-3H3,(H,22,24)/b12-9+.
What are the key properties of 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide?
2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide has a molecular weight of 416.27 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 44592477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).