(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

C19H18O7S — CID 51003523

IUPAC(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)=O
InChIInChI=1S/C19H18O7S/c1-12(20)26-17-9-4-13(11-18(17)25-2)10-16(19(21)22)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3,(H,21,22)/b16-10+
InChIKeyIIYQZBDGYQCBTR-MHWRWJLKSA-N
MW390.41 g/mol
LogP2.65
Rot. Bonds6

About (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 51003523) has the molecular formula C19H18O7S and a molecular weight of 390.41 g/mol. Its IUPAC name is (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID51003523
Molecular FormulaC19H18O7S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)=O
InChIInChI=1S/C19H18O7S/c1-12(20)26-17-9-4-13(11-18(17)25-2)10-16(19(21)22)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3,(H,21,22)/b16-10+
InChIKeyIIYQZBDGYQCBTR-MHWRWJLKSA-N
XLogP2.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 51003523) is (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is COc1cc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)=O.
What is the InChIKey of (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is IIYQZBDGYQCBTR-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18O7S/c1-12(20)26-17-9-4-13(11-18(17)25-2)10-16(19(21)22)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3,(H,21,22)/b16-10+.
What are the key properties of (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 390.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 51003523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).