(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

C19H20O5S — CID 48923058

IUPAC(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCCOc1cccc(/C=C/C(=O)c2ccc(S(C)(=O)=O)c(OC)c2)c1
InChIInChI=1S/C19H20O5S/c1-4-24-16-7-5-6-14(12-16)8-10-17(20)15-9-11-19(25(3,21)22)18(13-15)23-2/h5-13H,4H2,1-3H3/b10-8+
InChIKeyKZYGAKMKJAEKKD-CSKARUKUSA-N
MW360.43 g/mol
LogP3.39
Rot. Bonds7

About (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 48923058) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID48923058
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCCOc1cccc(/C=C/C(=O)c2ccc(S(C)(=O)=O)c(OC)c2)c1
InChIInChI=1S/C19H20O5S/c1-4-24-16-7-5-6-14(12-16)8-10-17(20)15-9-11-19(25(3,21)22)18(13-15)23-2/h5-13H,4H2,1-3H3/b10-8+
InChIKeyKZYGAKMKJAEKKD-CSKARUKUSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one (CID 48923058) is (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is CCOc1cccc(/C=C/C(=O)c2ccc(S(C)(=O)=O)c(OC)c2)c1.
What is the InChIKey of (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is KZYGAKMKJAEKKD-CSKARUKUSA-N. The full InChI is InChI=1S/C19H20O5S/c1-4-24-16-7-5-6-14(12-16)8-10-17(20)15-9-11-19(25(3,21)22)18(13-15)23-2/h5-13H,4H2,1-3H3/b10-8+.
What are the key properties of (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 360.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 48923058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).