(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C22H22O3S — CID 19558531

IUPAC(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C)cc(OCc2ccc(/C=C/C(=O)c3cc(C)sc3C)o2)c1
InChIInChI=1S/C22H22O3S/c1-14-9-15(2)11-20(10-14)24-13-19-6-5-18(25-19)7-8-22(23)21-12-16(3)26-17(21)4/h5-12H,13H2,1-4H3/b8-7+
InChIKeyITAXDMYZXBQXMC-BQYQJAHWSA-N
MW366.48 g/mol
LogP6.05
Rot. Bonds6

About (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 19558531) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID19558531
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C)cc(OCc2ccc(/C=C/C(=O)c3cc(C)sc3C)o2)c1
InChIInChI=1S/C22H22O3S/c1-14-9-15(2)11-20(10-14)24-13-19-6-5-18(25-19)7-8-22(23)21-12-16(3)26-17(21)4/h5-12H,13H2,1-4H3/b8-7+
InChIKeyITAXDMYZXBQXMC-BQYQJAHWSA-N
XLogP6.05
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 56.05
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)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556929
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556920
(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-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 170877481
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4776110
(Z)-1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19581037
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556914
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19555117

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 19558531) is (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1cc(C)cc(OCc2ccc(/C=C/C(=O)c3cc(C)sc3C)o2)c1.
What is the InChIKey of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is ITAXDMYZXBQXMC-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22O3S/c1-14-9-15(2)11-20(10-14)24-13-19-6-5-18(25-19)7-8-22(23)21-12-16(3)26-17(21)4/h5-12H,13H2,1-4H3/b8-7+.
What are the key properties of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 366.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19558531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).