1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

C27H25NO4S2 — CID 139542633

IUPAC1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCC(C)(CCO)Oc1ccc(N2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25NO4S2/c1-27(2,17-18-29)32-20-15-13-19(14-16-20)28-25(30)23(33-21-9-5-3-6-10-21)24(26(28)31)34-22-11-7-4-8-12-22/h3-16,29H,17-18H2,1-2H3
InChIKeyMUAWSYGVOXMKDN-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.90
Rot. Bonds9

About 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (PubChem CID 139542633) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
PubChem CID139542633
Molecular FormulaC27H25NO4S2
Molecular Weight491.63 g/mol
Exact Mass491.12
IUPAC Name1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCC(C)(CCO)Oc1ccc(N2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25NO4S2/c1-27(2,17-18-29)32-20-15-13-19(14-16-20)28-25(30)23(33-21-9-5-3-6-10-21)24(26(28)31)34-22-11-7-4-8-12-22/h3-16,29H,17-18H2,1-2H3
InChIKeyMUAWSYGVOXMKDN-UHFFFAOYSA-N
XLogP5.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-phenoxybutan-1-ol
CID 59317089
3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-1-ol
CID 139638560
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562068

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (CID 139542633) is 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is CC(C)(CCO)Oc1ccc(N2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The InChIKey is MUAWSYGVOXMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-27(2,17-18-29)32-20-15-13-19(14-16-20)28-25(30)23(33-21-9-5-3-6-10-21)24(26(28)31)34-22-11-7-4-8-12-22/h3-16,29H,17-18H2,1-2H3.
What are the key properties of 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione has a molecular weight of 491.63 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 139542633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).