3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione

C19H18O4S — CID 57132228

IUPAC3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione
SMILESCOc1ccc(-c2ccc(OC)cc2C2C(=O)SC(C)C2=O)cc1
InChIInChI=1S/C19H18O4S/c1-11-18(20)17(19(21)24-11)16-10-14(23-3)8-9-15(16)12-4-6-13(22-2)7-5-12/h4-11,17H,1-3H3
InChIKeyWOLVWNRDORVZFH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.69
Rot. Bonds4

About 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione

3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione (PubChem CID 57132228) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione.

Molecular Properties

Compound Name3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione
PubChem CID57132228
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione
SMILESCOc1ccc(-c2ccc(OC)cc2C2C(=O)SC(C)C2=O)cc1
InChIInChI=1S/C19H18O4S/c1-11-18(20)17(19(21)24-11)16-10-14(23-3)8-9-15(16)12-4-6-13(22-2)7-5-12/h4-11,17H,1-3H3
InChIKeyWOLVWNRDORVZFH-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2-cyclopropyl-4-methoxy-1-phenylbenzene
CID 173009156
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
(2S,3S)-3-amino-2-hydroxy-5-methoxy-2,3-dihydroinden-1-one
CID 131859476
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
2,7,9-trimethoxy-9H-fluorene
CID 155898925
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
6-methoxy-3-(4-methoxyphenyl)-3H-2-benzothiophen-1-one
CID 585576
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione?
The IUPAC name of 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione (CID 57132228) is 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione.
What is the SMILES notation for 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione?
The canonical SMILES for 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione is COc1ccc(-c2ccc(OC)cc2C2C(=O)SC(C)C2=O)cc1.
What is the InChIKey of 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione?
The InChIKey is WOLVWNRDORVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-11-18(20)17(19(21)24-11)16-10-14(23-3)8-9-15(16)12-4-6-13(22-2)7-5-12/h4-11,17H,1-3H3.
What are the key properties of 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione?
3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione has a molecular weight of 342.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(4-methoxyphenyl)phenyl]-5-methylthiolane-2,4-dione is sourced from PubChem (CID 57132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).