(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C19H19BrO5 — CID 134884918

IUPAC(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2OC)cc1OC
InChIInChI=1S/C19H19BrO5/c1-22-15-9-7-13(11-17(15)24-3)14(21)8-5-12-6-10-16(23-2)18(20)19(12)25-4/h5-11H,1-4H3/b8-5+
InChIKeyIYLRFDNGVLCTRP-VMPITWQZSA-N
MW407.26 g/mol
LogP4.38
Rot. Bonds7

About (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 134884918) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID134884918
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2OC)cc1OC
InChIInChI=1S/C19H19BrO5/c1-22-15-9-7-13(11-17(15)24-3)14(21)8-5-12-6-10-16(23-2)18(20)19(12)25-4/h5-11H,1-4H3/b8-5+
InChIKeyIYLRFDNGVLCTRP-VMPITWQZSA-N
XLogP4.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)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

Related Compounds

(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 134884918) is (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2OC)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is IYLRFDNGVLCTRP-VMPITWQZSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-22-15-9-7-13(11-17(15)24-3)14(21)8-5-12-6-10-16(23-2)18(20)19(12)25-4/h5-11H,1-4H3/b8-5+.
What are the key properties of (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 407.26 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).