3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione

C29H27NO7S — CID 134136020

IUPAC3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC)C(=O)N(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H27NO7S/c1-34-22-12-11-20(15-24(22)35-2)26-27(38-4)29(33)30(28(26)32)16-21(31)19-10-13-23(25(14-19)36-3)37-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3
InChIKeyDPTFKHWQDZMMEU-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.62
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione (PubChem CID 134136020) has the molecular formula C29H27NO7S and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione
PubChem CID134136020
Molecular FormulaC29H27NO7S
Molecular Weight533.60 g/mol
Exact Mass533.15
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC)C(=O)N(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H27NO7S/c1-34-22-12-11-20(15-24(22)35-2)26-27(38-4)29(33)30(28(26)32)16-21(31)19-10-13-23(25(14-19)36-3)37-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3
InChIKeyDPTFKHWQDZMMEU-UHFFFAOYSA-N
XLogP4.62
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(2-bromo-3,4,5-trimethoxyphenyl)methoxy]-3-methoxyphenyl]-2-oxoethyl]-3,4-bis(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 134150235
3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 72737044
3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
CID 72737042
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
(2S)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
CID 7123307
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230945
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione (CID 134136020) is 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(SC)C(=O)N(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione?
The InChIKey is DPTFKHWQDZMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7S/c1-34-22-12-11-20(15-24(22)35-2)26-27(38-4)29(33)30(28(26)32)16-21(31)19-10-13-23(25(14-19)36-3)37-17-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione has a molecular weight of 533.60 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-2-oxoethyl]-4-methylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 134136020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).