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

C23H20Cl2O3S — CID 19556880

IUPAC(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl2O3S/c1-14-11-18(15(2)29-14)20(26)9-7-16-8-10-21(27-3)17(12-16)13-28-22-6-4-5-19(24)23(22)25/h4-12H,13H2,1-3H3/b9-7+
InChIKeyJGSHLKQWSKHJGO-VQHVLOKHSA-N
MW447.38 g/mol
LogP7.16
Rot. Bonds7

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

(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 19556880) has the molecular formula C23H20Cl2O3S and a molecular weight of 447.38 g/mol. Its IUPAC name is (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID19556880
Molecular FormulaC23H20Cl2O3S
Molecular Weight447.38 g/mol
Exact Mass446.05
IUPAC Name(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl2O3S/c1-14-11-18(15(2)29-14)20(26)9-7-16-8-10-21(27-3)17(12-16)13-28-22-6-4-5-19(24)23(22)25/h4-12H,13H2,1-3H3/b9-7+
InChIKeyJGSHLKQWSKHJGO-VQHVLOKHSA-N
XLogP7.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 57.16
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-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
CID 19556839
(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-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566749
(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
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567123

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 19556880) is (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is JGSHLKQWSKHJGO-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H20Cl2O3S/c1-14-11-18(15(2)29-14)20(26)9-7-16-8-10-21(27-3)17(12-16)13-28-22-6-4-5-19(24)23(22)25/h4-12H,13H2,1-3H3/b9-7+.
What are the key properties of (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 447.38 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).