(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C18H12BrNO5S — CID 19569539

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1cc(Br)cs1
InChIInChI=1S/C18H12BrNO5S/c19-12-9-18(26-11-12)16(21)8-7-13-5-6-14(25-13)10-24-17-4-2-1-3-15(17)20(22)23/h1-9,11H,10H2/b8-7+
InChIKeyYQYUAEAGNZWJKZ-BQYQJAHWSA-N
MW434.27 g/mol
LogP5.49
Rot. Bonds7

About (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19569539) has the molecular formula C18H12BrNO5S and a molecular weight of 434.27 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19569539
Molecular FormulaC18H12BrNO5S
Molecular Weight434.27 g/mol
Exact Mass432.96
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1cc(Br)cs1
InChIInChI=1S/C18H12BrNO5S/c19-12-9-18(26-11-12)16(21)8-7-13-5-6-14(25-13)10-24-17-4-2-1-3-15(17)20(22)23/h1-9,11H,10H2/b8-7+
InChIKeyYQYUAEAGNZWJKZ-BQYQJAHWSA-N
XLogP5.49
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.27
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]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-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569588
(E)-1-(4-bromophenyl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541335
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569614
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571191
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19562707
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544697

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19569539) is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1cc(Br)cs1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is YQYUAEAGNZWJKZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H12BrNO5S/c19-12-9-18(26-11-12)16(21)8-7-13-5-6-14(25-13)10-24-17-4-2-1-3-15(17)20(22)23/h1-9,11H,10H2/b8-7+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 434.27 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19569539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).