2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

C20H20O6S — CID 7598215

IUPAC2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1O
InChIInChI=1S/C20H20O6S/c1-25-18-8-5-14(10-15(18)11-27-12-20(23)24)16(21)6-3-13-4-7-19(26-2)17(22)9-13/h3-10,22H,11-12H2,1-2H3,(H,23,24)/b6-3+
InChIKeyVQDBEYIAYUJFGP-ZZXKWVIFSA-N
MW388.44 g/mol
LogP3.62
Rot. Bonds9

About 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid

2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (PubChem CID 7598215) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
PubChem CID7598215
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1O
InChIInChI=1S/C20H20O6S/c1-25-18-8-5-14(10-15(18)11-27-12-20(23)24)16(21)6-3-13-4-7-19(26-2)17(22)9-13/h3-10,22H,11-12H2,1-2H3,(H,23,24)/b6-3+
InChIKeyVQDBEYIAYUJFGP-ZZXKWVIFSA-N
XLogP3.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
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-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
2-[[2-methoxy-5-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037408
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid (CID 7598215) is 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is COc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1O.
What is the InChIKey of 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
The InChIKey is VQDBEYIAYUJFGP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20O6S/c1-25-18-8-5-14(10-15(18)11-27-12-20(23)24)16(21)6-3-13-4-7-19(26-2)17(22)9-13/h3-10,22H,11-12H2,1-2H3,(H,23,24)/b6-3+.
What are the key properties of 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid?
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid has a molecular weight of 388.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 7598215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).