(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one

C17H18O4S — CID 122223436

IUPAC(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one
SMILESCOCOc1ccc(/C=C/CC(=O)c2cccs2)cc1OC
InChIInChI=1S/C17H18O4S/c1-19-12-21-15-9-8-13(11-16(15)20-2)5-3-6-14(18)17-7-4-10-22-17/h3-5,7-11H,6,12H2,1-2H3/b5-3+
InChIKeyYXHJDHJRUFVBGQ-HWKANZROSA-N
MW318.39 g/mol
LogP4.03
Rot. Bonds8

About (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one

(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one (PubChem CID 122223436) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one
PubChem CID122223436
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one
SMILESCOCOc1ccc(/C=C/CC(=O)c2cccs2)cc1OC
InChIInChI=1S/C17H18O4S/c1-19-12-21-15-9-8-13(11-16(15)20-2)5-3-6-14(18)17-7-4-10-22-17/h3-5,7-11H,6,12H2,1-2H3/b5-3+
InChIKeyYXHJDHJRUFVBGQ-HWKANZROSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-methoxy-4-(methoxymethoxy)phenyl]but-3-en-1-ol
CID 54330886
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
4-ethenyl-2-methoxy-1-(methoxymethoxy)benzene
CID 59623316
(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 121131727
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-4-[(E)-3-phenylprop-2-enyl]hepta-1,4,6-trien-3-one
CID 25003375

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one?
The IUPAC name of (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one (CID 122223436) is (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one.
What is the SMILES notation for (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one?
The canonical SMILES for (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one is COCOc1ccc(/C=C/CC(=O)c2cccs2)cc1OC.
What is the InChIKey of (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one?
The InChIKey is YXHJDHJRUFVBGQ-HWKANZROSA-N. The full InChI is InChI=1S/C17H18O4S/c1-19-12-21-15-9-8-13(11-16(15)20-2)5-3-6-14(18)17-7-4-10-22-17/h3-5,7-11H,6,12H2,1-2H3/b5-3+.
What are the key properties of (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one?
(E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one has a molecular weight of 318.39 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-methoxy-4-(methoxymethoxy)phenyl]-1-thiophen-2-ylbut-3-en-1-one is sourced from PubChem (CID 122223436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).