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

C20H22O4S2 — CID 126484430

IUPAC1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(COc2ccc(C(=O)C=C(SC)SC)c(OC)c2)cc1
InChIInChI=1S/C20H22O4S2/c1-22-15-7-5-14(6-8-15)13-24-16-9-10-17(19(11-16)23-2)18(21)12-20(25-3)26-4/h5-12H,13H2,1-4H3
InChIKeyFQXSAVJHAPHIRW-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.03
Rot. Bonds9

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

1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 126484430) has the molecular formula C20H22O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID126484430
Molecular FormulaC20H22O4S2
Molecular Weight390.53 g/mol
Exact Mass390.10
IUPAC Name1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCOc1ccc(COc2ccc(C(=O)C=C(SC)SC)c(OC)c2)cc1
InChIInChI=1S/C20H22O4S2/c1-22-15-7-5-14(6-8-15)13-24-16-9-10-17(19(11-16)23-2)18(21)12-20(25-3)26-4/h5-12H,13H2,1-4H3
InChIKeyFQXSAVJHAPHIRW-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 10802003
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1-[2-amino-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863870
2-hydroxy-4-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 68959972
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106794086
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 126484430) is 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is COc1ccc(COc2ccc(C(=O)C=C(SC)SC)c(OC)c2)cc1.
What is the InChIKey of 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is FQXSAVJHAPHIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S2/c1-22-15-7-5-14(6-8-15)13-24-16-9-10-17(19(11-16)23-2)18(21)12-20(25-3)26-4/h5-12H,13H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 390.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 126484430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).