(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H17FO3S — CID 19556929

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3)o2)c(C)s1
InChIInChI=1S/C20H17FO3S/c1-13-11-19(14(2)25-13)20(22)10-9-17-7-8-18(24-17)12-23-16-5-3-15(21)4-6-16/h3-11H,12H2,1-2H3/b10-9+
InChIKeyCMHFCFFSNRZYFA-MDZDMXLPSA-N
MW356.42 g/mol
LogP5.57
Rot. Bonds6

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19556929) has the molecular formula C20H17FO3S and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19556929
Molecular FormulaC20H17FO3S
Molecular Weight356.42 g/mol
Exact Mass356.09
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3)o2)c(C)s1
InChIInChI=1S/C20H17FO3S/c1-13-11-19(14(2)25-13)20(22)10-9-17-7-8-18(24-17)12-23-16-5-3-15(21)4-6-16/h3-11H,12H2,1-2H3/b10-9+
InChIKeyCMHFCFFSNRZYFA-MDZDMXLPSA-N
XLogP5.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.57
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)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558531
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556906
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556920
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4867077
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556914
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(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
(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540762
(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565059

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19556929) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3)o2)c(C)s1.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is CMHFCFFSNRZYFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17FO3S/c1-13-11-19(14(2)25-13)20(22)10-9-17-7-8-18(24-17)12-23-16-5-3-15(21)4-6-16/h3-11H,12H2,1-2H3/b10-9+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19556929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).