3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione

C31H37NO5S — CID 54042797

IUPAC3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C31H37NO5S/c1-6-17-31(18-7-2)28(33)26(29(34)37-31)27(30(3,4)5)23-13-10-11-21(19-23)20-38(35,36)25-16-15-22-12-8-9-14-24(22)32-25/h8-16,19,26-27H,6-7,17-18,20H2,1-5H3
InChIKeyLNNFVMUJHMWJEH-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.42
Rot. Bonds9

About 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione

3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione (PubChem CID 54042797) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione.

Molecular Properties

Compound Name3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione
PubChem CID54042797
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O
InChIInChI=1S/C31H37NO5S/c1-6-17-31(18-7-2)28(33)26(29(34)37-31)27(30(3,4)5)23-13-10-11-21(19-23)20-38(35,36)25-16-15-22-12-8-9-14-24(22)32-25/h8-16,19,26-27H,6-7,17-18,20H2,1-5H3
InChIKeyLNNFVMUJHMWJEH-UHFFFAOYSA-N
XLogP6.42
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione?
The IUPAC name of 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione (CID 54042797) is 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione.
What is the SMILES notation for 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione?
The canonical SMILES for 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C(C)(C)C)C1=O.
What is the InChIKey of 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione?
The InChIKey is LNNFVMUJHMWJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-6-17-31(18-7-2)28(33)26(29(34)37-31)27(30(3,4)5)23-13-10-11-21(19-23)20-38(35,36)25-16-15-22-12-8-9-14-24(22)32-25/h8-16,19,26-27H,6-7,17-18,20H2,1-5H3.
What are the key properties of 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione?
3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione has a molecular weight of 535.71 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-1-[3-(quinolin-2-ylsulfonylmethyl)phenyl]propyl]-5,5-dipropyloxolane-2,4-dione is sourced from PubChem (CID 54042797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).