(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

C19H19BrO5 — CID 53472962

IUPAC(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)cc(OC)c2Br)cc(OC)c1
InChIInChI=1S/C19H19BrO5/c1-22-13-7-12(8-14(9-13)23-2)5-6-17(21)16-10-15(24-3)11-18(25-4)19(16)20/h5-11H,1-4H3/b6-5+
InChIKeyRIWKMJWTUGZHCM-AATRIKPKSA-N
MW407.26 g/mol
LogP4.38
Rot. Bonds7

About (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 53472962) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID53472962
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)cc(OC)c2Br)cc(OC)c1
InChIInChI=1S/C19H19BrO5/c1-22-13-7-12(8-14(9-13)23-2)5-6-17(21)16-10-15(24-3)11-18(25-4)19(16)20/h5-11H,1-4H3/b6-5+
InChIKeyRIWKMJWTUGZHCM-AATRIKPKSA-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)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-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)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-3-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one (CID 53472962) is (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc(OC)cc(OC)c2Br)cc(OC)c1.
What is the InChIKey of (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is RIWKMJWTUGZHCM-AATRIKPKSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-22-13-7-12(8-14(9-13)23-2)5-6-17(21)16-10-15(24-3)11-18(25-4)19(16)20/h5-11H,1-4H3/b6-5+.
What are the key properties of (E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-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)-1-(2-bromo-3,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 53472962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).