(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one

C23H22O3S — CID 19544620

IUPAC(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccs2)cc1COc1c(C)cccc1C
InChIInChI=1S/C23H22O3S/c1-16-6-4-7-17(2)23(16)26-15-19-14-18(10-12-21(19)25-3)9-11-20(24)22-8-5-13-27-22/h4-14H,15H2,1-3H3/b11-9+
InChIKeyMBIKYDVFGDSOPR-PKNBQFBNSA-N
MW378.49 g/mol
LogP5.85
Rot. Bonds7

About (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544620) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544620
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccs2)cc1COc1c(C)cccc1C
InChIInChI=1S/C23H22O3S/c1-16-6-4-7-17(2)23(16)26-15-19-14-18(10-12-21(19)25-3)9-11-20(24)22-8-5-13-27-22/h4-14H,15H2,1-3H3/b11-9+
InChIKeyMBIKYDVFGDSOPR-PKNBQFBNSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.85
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-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544757
(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19561340
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563308
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(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-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544620) is (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccs2)cc1COc1c(C)cccc1C.
What is the InChIKey of (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MBIKYDVFGDSOPR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H22O3S/c1-16-6-4-7-17(2)23(16)26-15-19-14-18(10-12-21(19)25-3)9-11-20(24)22-8-5-13-27-22/h4-14H,15H2,1-3H3/b11-9+.
What are the key properties of (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 378.49 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).