(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one

C20H15BrO4 — CID 19562801

IUPAC(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(Br)c2)o1)c1cccc(O)c1
InChIInChI=1S/C20H15BrO4/c21-15-4-2-6-18(12-15)24-13-19-8-7-17(25-19)9-10-20(23)14-3-1-5-16(22)11-14/h1-12,22H,13H2/b10-9+
InChIKeyAESQSSHTXASSFU-MDZDMXLPSA-N
MW399.24 g/mol
LogP5.22
Rot. Bonds6

About (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one

(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 19562801) has the molecular formula C20H15BrO4 and a molecular weight of 399.24 g/mol. Its IUPAC name is (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID19562801
Molecular FormulaC20H15BrO4
Molecular Weight399.24 g/mol
Exact Mass398.02
IUPAC Name(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(Br)c2)o1)c1cccc(O)c1
InChIInChI=1S/C20H15BrO4/c21-15-4-2-6-18(12-15)24-13-19-8-7-17(25-19)9-10-20(23)14-3-1-5-16(22)11-14/h1-12,22H,13H2/b10-9+
InChIKeyAESQSSHTXASSFU-MDZDMXLPSA-N
XLogP5.22
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)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-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543483
(E)-1-(3-hydroxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562772
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19561203
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559298
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19542630
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (CID 19562801) is (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(Br)c2)o1)c1cccc(O)c1.
What is the InChIKey of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is AESQSSHTXASSFU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15BrO4/c21-15-4-2-6-18(12-15)24-13-19-8-7-17(25-19)9-10-20(23)14-3-1-5-16(22)11-14/h1-12,22H,13H2/b10-9+.
What are the key properties of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 399.24 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19562801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).