4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C28H29NO4S — CID 91808535

IUPAC4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)cs1
InChIInChI=1S/C28H29NO4S/c1-16(2)26(30)24-25(22-8-6-7-9-23(22)33-17(3)4)29(28(32)27(24)31)21-12-10-19(11-13-21)20-14-18(5)34-15-20/h6-17,24-25H,1-5H3
InChIKeyVCQRTADDQXZHAI-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.01
Rot. Bonds7

About 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91808535) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID91808535
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)cs1
InChIInChI=1S/C28H29NO4S/c1-16(2)26(30)24-25(22-8-6-7-9-23(22)33-17(3)4)29(28(32)27(24)31)21-12-10-19(11-13-21)20-14-18(5)34-15-20/h6-17,24-25H,1-5H3
InChIKeyVCQRTADDQXZHAI-UHFFFAOYSA-N
XLogP6.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 91808535) is 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3OC(C)C)cc2)cs1.
What is the InChIKey of 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VCQRTADDQXZHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-16(2)26(30)24-25(22-8-6-7-9-23(22)33-17(3)4)29(28(32)27(24)31)21-12-10-19(11-13-21)20-14-18(5)34-15-20/h6-17,24-25H,1-5H3.
What are the key properties of 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).