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

C19H14BrClO3S — CID 19569588

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2cc(Br)cs2)o1
InChIInChI=1S/C19H14BrClO3S/c1-12-16(21)3-2-4-18(12)23-10-15-6-5-14(24-15)7-8-17(22)19-9-13(20)11-25-19/h2-9,11H,10H2,1H3/b8-7+
InChIKeyVUPQSQMKADTXEY-BQYQJAHWSA-N
MW437.74 g/mol
LogP6.54
Rot. Bonds6

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

(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19569588) has the molecular formula C19H14BrClO3S and a molecular weight of 437.74 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19569588
Molecular FormulaC19H14BrClO3S
Molecular Weight437.74 g/mol
Exact Mass435.95
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2cc(Br)cs2)o1
InChIInChI=1S/C19H14BrClO3S/c1-12-16(21)3-2-4-18(12)23-10-15-6-5-14(24-15)7-8-17(22)19-9-13(20)11-25-19/h2-9,11H,10H2,1H3/b8-7+
InChIKeyVUPQSQMKADTXEY-BQYQJAHWSA-N
XLogP6.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.74
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564696
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569539
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569614
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544697
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557081
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556906
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569160
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19569588) is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2cc(Br)cs2)o1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is VUPQSQMKADTXEY-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H14BrClO3S/c1-12-16(21)3-2-4-18(12)23-10-15-6-5-14(24-15)7-8-17(22)19-9-13(20)11-25-19/h2-9,11H,10H2,1H3/b8-7+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 437.74 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19569588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).