1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C25H22ClNO3S — CID 110570703

IUPAC1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClNO3S/c1-2-3-5-17-7-13-20(14-8-17)27-24(28)22(18-9-11-19(26)12-10-18)23(25(27)29)31-16-21-6-4-15-30-21/h4,6-15H,2-3,5,16H2,1H3
InChIKeyGYRWKYQYOFAOIH-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.49
Rot. Bonds8

About 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110570703) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110570703
Molecular FormulaC25H22ClNO3S
Molecular Weight451.98 g/mol
Exact Mass451.10
IUPAC Name1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H22ClNO3S/c1-2-3-5-17-7-13-20(14-8-17)27-24(28)22(18-9-11-19(26)12-10-18)23(25(27)29)31-16-21-6-4-15-30-21/h4,6-15H,2-3,5,16H2,1H3
InChIKeyGYRWKYQYOFAOIH-UHFFFAOYSA-N
XLogP6.49
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567016
3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110568746
1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561079
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
1-(3-chloro-4-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561665
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110558205
3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575872
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110570703) is 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is GYRWKYQYOFAOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S/c1-2-3-5-17-7-13-20(14-8-17)27-24(28)22(18-9-11-19(26)12-10-18)23(25(27)29)31-16-21-6-4-15-30-21/h4,6-15H,2-3,5,16H2,1H3.
What are the key properties of 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 451.98 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110570703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).