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

C19H18O7S — CID 75599946

IUPAC3-(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)
InChIKeyIIYQZBDGYQCBTR-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.65
Rot. Bonds6

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

3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 75599946) has the molecular formula C19H18O7S and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID75599946
Molecular FormulaC19H18O7S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name3-(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)
InChIKeyIIYQZBDGYQCBTR-UHFFFAOYSA-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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Related Compounds

1,3-Diarylprop-2-yn-1-one, 23b
CID 11558987
1,3-Diarylprop-2-yn-1-one, 23a
CID 11645624
1,3-Diarylprop-2-yn-1-one, 13n
CID 11653094
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methanesulfonyl-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10767505
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
CID 4127777
Acetic acid 3-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10044786
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
4-(Nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylphenyl)propanoyloxy)phenyl)acrylate
CID 54584667
(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 118714857
(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 118714860
(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 118714863

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 75599946) is 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for 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 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is IIYQZBDGYQCBTR-UHFFFAOYSA-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).
What are the key properties of 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid?
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 3-(4-acetyloxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 75599946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).