(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one

C19H18Br2O5 — CID 6000582

IUPAC(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C19H18Br2O5/c1-23-16-7-11(13(20)9-18(16)25-3)5-6-15(22)12-8-17(24-2)19(26-4)10-14(12)21/h5-10H,1-4H3/b6-5+
InChIKeyMMOJMXAKPDLGNF-AATRIKPKSA-N
MW486.16 g/mol
LogP5.14
Rot. Bonds7

About (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6000582) has the molecular formula C19H18Br2O5 and a molecular weight of 486.16 g/mol. Its IUPAC name is (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6000582
Molecular FormulaC19H18Br2O5
Molecular Weight486.16 g/mol
Exact Mass483.95
IUPAC Name(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C19H18Br2O5/c1-23-16-7-11(13(20)9-18(16)25-3)5-6-15(22)12-8-17(24-2)19(26-4)10-14(12)21/h5-10H,1-4H3/b6-5+
InChIKeyMMOJMXAKPDLGNF-AATRIKPKSA-N
XLogP5.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1,3-bis(2-bromo-4,5-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)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
CID 76871272
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602877
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one (CID 6000582) is (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC.
What is the InChIKey of (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MMOJMXAKPDLGNF-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18Br2O5/c1-23-16-7-11(13(20)9-18(16)25-3)5-6-15(22)12-8-17(24-2)19(26-4)10-14(12)21/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 486.16 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6000582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).