1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C26H29NO3S — CID 110575379

IUPAC1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H29NO3S/c1-18(2)30-21-16-14-19(15-17-21)23-24(31-22-12-8-5-9-13-22)26(29)27(25(23)28)20-10-6-3-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3
InChIKeyOSGGGCWIVJFZNK-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.07
Rot. Bonds6

About 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575379) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575379
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C26H29NO3S/c1-18(2)30-21-16-14-19(15-17-21)23-24(31-22-12-8-5-9-13-22)26(29)27(25(23)28)20-10-6-3-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3
InChIKeyOSGGGCWIVJFZNK-UHFFFAOYSA-N
XLogP6.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575379) is 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(C3CCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is OSGGGCWIVJFZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-18(2)30-21-16-14-19(15-17-21)23-24(31-22-12-8-5-9-13-22)26(29)27(25(23)28)20-10-6-3-4-7-11-20/h5,8-9,12-18,20H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 435.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).