2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one

C20H22O4S2 — CID 87395896

IUPAC2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one
SMILESCOc1ccc(COc2cccc(OC)c2C(=C=O)C(SC)SC)cc1
InChIInChI=1S/C20H22O4S2/c1-22-15-10-8-14(9-11-15)13-24-18-7-5-6-17(23-2)19(18)16(12-21)20(25-3)26-4/h5-11,20H,13H2,1-4H3
InChIKeyBWSIMKHWKSVAIU-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.55
Rot. Bonds9

About 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one

2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one (PubChem CID 87395896) has the molecular formula C20H22O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one.

Molecular Properties

Compound Name2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one
PubChem CID87395896
Molecular FormulaC20H22O4S2
Molecular Weight390.53 g/mol
Exact Mass390.10
IUPAC Name2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one
SMILESCOc1ccc(COc2cccc(OC)c2C(=C=O)C(SC)SC)cc1
InChIInChI=1S/C20H22O4S2/c1-22-15-10-8-14(9-11-15)13-24-18-7-5-6-17(23-2)19(18)16(12-21)20(25-3)26-4/h5-11,20H,13H2,1-4H3
InChIKeyBWSIMKHWKSVAIU-UHFFFAOYSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3-methylsulfanylprop-2-en-1-one
CID 141265886
2-bromo-1-methoxy-3-[(4-methoxyphenyl)methoxy]benzene
CID 142468991
2-fluoro-N'-hydroxy-6-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 74881945
2-methoxy-N-(4-methoxyphenyl)-6-phenylmethoxybenzamide
CID 44762771
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 160686333
2-[(4-methoxyphenyl)methoxy]-6-methylaniline
CID 43381877
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
1-[2-(2-cyclopropylethyl)-6-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71146282
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
1-(2,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanol
CID 63018245

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one?
The IUPAC name of 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one (CID 87395896) is 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one.
What is the SMILES notation for 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one?
The canonical SMILES for 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one is COc1ccc(COc2cccc(OC)c2C(=C=O)C(SC)SC)cc1.
What is the InChIKey of 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one?
The InChIKey is BWSIMKHWKSVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S2/c1-22-15-10-8-14(9-11-15)13-24-18-7-5-6-17(23-2)19(18)16(12-21)20(25-3)26-4/h5-11,20H,13H2,1-4H3.
What are the key properties of 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one?
2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one has a molecular weight of 390.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one is sourced from PubChem (CID 87395896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).