ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate

C21H22O7S — CID 51003524

IUPACethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22O7S/c1-5-27-21(23)18(16-7-9-17(10-8-16)29(4,24)25)12-15-6-11-19(28-14(2)22)20(13-15)26-3/h6-13H,5H2,1-4H3/b18-12+
InChIKeyAAJRPJNTXQFIEB-LDADJPATSA-N
MW418.47 g/mol
LogP3.13
Rot. Bonds7

About ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate

ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 51003524) has the molecular formula C21H22O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID51003524
Molecular FormulaC21H22O7S
Molecular Weight418.47 g/mol
Exact Mass418.11
IUPAC Nameethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22O7S/c1-5-27-21(23)18(16-7-9-17(10-8-16)29(4,24)25)12-15-6-11-19(28-14(2)22)20(13-15)26-3/h6-13H,5H2,1-4H3/b18-12+
InChIKeyAAJRPJNTXQFIEB-LDADJPATSA-N
XLogP3.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diarylprop-2-yn-1-one, 13n
CID 11653094
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
CID 46881061
Ethyl 3-methoxy-4-[(phenylsulfonyl)oxy]benzoate
CID 1732090
3-Methoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzaldehyde
CID 2184087
3-Ethoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzaldehyde
CID 2188092
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
CID 4127777
3-[2-(4-Tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one
CID 7246143
Acetic acid 3-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10044786
3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
Acetic acid 2-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10406946

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate (CID 51003524) is ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is AAJRPJNTXQFIEB-LDADJPATSA-N. The full InChI is InChI=1S/C21H22O7S/c1-5-27-21(23)18(16-7-9-17(10-8-16)29(4,24)25)12-15-6-11-19(28-14(2)22)20(13-15)26-3/h6-13H,5H2,1-4H3/b18-12+.
What are the key properties of ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 51003524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).