(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C20H22BrNO4 — CID 14256103

IUPAC(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C20H22BrNO4/c1-22(2)14-8-6-13(7-9-14)12-16(21)18(23)15-10-11-17(24-3)20(26-5)19(15)25-4/h6-12H,1-5H3/b16-12-
InChIKeyZTXFXMUEHWPLAM-VBKFSLOCSA-N
MW420.30 g/mol
LogP4.40
Rot. Bonds7

About (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 14256103) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID14256103
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C20H22BrNO4/c1-22(2)14-8-6-13(7-9-14)12-16(21)18(23)15-10-11-17(24-3)20(26-5)19(15)25-4/h6-12H,1-5H3/b16-12-
InChIKeyZTXFXMUEHWPLAM-VBKFSLOCSA-N
XLogP4.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 14256103) is (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)c(OC)c1OC.
What is the InChIKey of (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZTXFXMUEHWPLAM-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-22(2)14-8-6-13(7-9-14)12-16(21)18(23)15-10-11-17(24-3)20(26-5)19(15)25-4/h6-12H,1-5H3/b16-12-.
What are the key properties of (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 420.30 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14256103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).