(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one

C23H18F4O3S — CID 19556882

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F4O3S/c1-12-8-16(13(2)31-12)19(28)6-4-14-5-7-20(29-3)15(9-14)11-30-23-21(26)17(24)10-18(25)22(23)27/h4-10H,11H2,1-3H3/b6-4+
InChIKeyJFGVGKAYPQXSCL-GQCTYLIASA-N
MW450.45 g/mol
LogP6.41
Rot. Bonds7

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19556882) has the molecular formula C23H18F4O3S and a molecular weight of 450.45 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19556882
Molecular FormulaC23H18F4O3S
Molecular Weight450.45 g/mol
Exact Mass450.09
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F4O3S/c1-12-8-16(13(2)31-12)19(28)6-4-14-5-7-20(29-3)15(9-14)11-30-23-21(26)17(24)10-18(25)22(23)27/h4-10H,11H2,1-3H3/b6-4+
InChIKeyJFGVGKAYPQXSCL-GQCTYLIASA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556895
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556880
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
CID 19556839
(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561191
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544817
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542998
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19556882) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is JFGVGKAYPQXSCL-GQCTYLIASA-N. The full InChI is InChI=1S/C23H18F4O3S/c1-12-8-16(13(2)31-12)19(28)6-4-14-5-7-20(29-3)15(9-14)11-30-23-21(26)17(24)10-18(25)22(23)27/h4-10H,11H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 450.45 g/mol, XLogP of 6.41, 7 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-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19556882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).