(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

C18H13ClO3S — CID 19544697

IUPAC(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2Cl)o1)c1cccs1
InChIInChI=1S/C18H13ClO3S/c19-15-4-1-2-5-17(15)21-12-14-8-7-13(22-14)9-10-16(20)18-6-3-11-23-18/h1-11H,12H2/b10-9+
InChIKeyDYDLPCUGISRJOZ-MDZDMXLPSA-N
MW344.82 g/mol
LogP5.47
Rot. Bonds6

About (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544697) has the molecular formula C18H13ClO3S and a molecular weight of 344.82 g/mol. Its IUPAC name is (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544697
Molecular FormulaC18H13ClO3S
Molecular Weight344.82 g/mol
Exact Mass344.03
IUPAC Name(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2Cl)o1)c1cccs1
InChIInChI=1S/C18H13ClO3S/c19-15-4-1-2-5-17(15)21-12-14-8-7-13(22-14)9-10-16(20)18-6-3-11-23-18/h1-11H,12H2/b10-9+
InChIKeyDYDLPCUGISRJOZ-MDZDMXLPSA-N
XLogP5.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.47
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-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043
(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-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569160
(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-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561222
3-(5-iodofuran-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 2892037
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 5344040

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544697) is (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2Cl)o1)c1cccs1.
What is the InChIKey of (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DYDLPCUGISRJOZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13ClO3S/c19-15-4-1-2-5-17(15)21-12-14-8-7-13(22-14)9-10-16(20)18-6-3-11-23-18/h1-11H,12H2/b10-9+.
What are the key properties of (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 344.82 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).