2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

C22H22O5S — CID 16560821

IUPAC2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESC=CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1
InChIInChI=1S/C22H22O5S/c1-3-12-27-19-8-4-16(5-9-19)6-10-20(23)17-7-11-21(26-2)18(13-17)14-28-15-22(24)25/h3-11,13H,1,12,14-15H2,2H3,(H,24,25)/b10-6+
InChIKeyKLUZOTRESMOKDF-UXBLZVDNSA-N
MW398.48 g/mol
LogP4.47
Rot. Bonds11

About 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid

2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 16560821) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
PubChem CID16560821
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
SMILESC=CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1
InChIInChI=1S/C22H22O5S/c1-3-12-27-19-8-4-16(5-9-19)6-10-20(23)17-7-11-21(26-2)18(13-17)14-28-15-22(24)25/h3-11,13H,1,12,14-15H2,2H3,(H,24,25)/b10-6+
InChIKeyKLUZOTRESMOKDF-UXBLZVDNSA-N
XLogP4.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid (CID 16560821) is 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is KLUZOTRESMOKDF-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H22O5S/c1-3-12-27-19-8-4-16(5-9-19)6-10-20(23)17-7-11-21(26-2)18(13-17)14-28-15-22(24)25/h3-11,13H,1,12,14-15H2,2H3,(H,24,25)/b10-6+.
What are the key properties of 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 16560821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).