5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione

C38H33NO5S — CID 54199506

IUPAC5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione
SMILESO=C1OC(Cc2ccccc2)(Cc2ccccc2)C(=O)C1C(c1cccc(CS(=O)(=O)c2ccc3ccccc3n2)c1)C1CC1
InChIInChI=1S/C38H33NO5S/c40-36-35(37(41)44-38(36,23-26-10-3-1-4-11-26)24-27-12-5-2-6-13-27)34(30-18-19-30)31-16-9-14-28(22-31)25-45(42,43)33-21-20-29-15-7-8-17-32(29)39-33/h1-17,20-22,30,34-35H,18-19,23-25H2
InChIKeyPOFMMHGYOUIWBI-UHFFFAOYSA-N
MW615.75 g/mol
LogP6.67
Rot. Bonds10

About 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione

5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione (PubChem CID 54199506) has the molecular formula C38H33NO5S and a molecular weight of 615.75 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione.

Molecular Properties

Compound Name5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione
PubChem CID54199506
Molecular FormulaC38H33NO5S
Molecular Weight615.75 g/mol
Exact Mass615.21
IUPAC Name5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione
SMILESO=C1OC(Cc2ccccc2)(Cc2ccccc2)C(=O)C1C(c1cccc(CS(=O)(=O)c2ccc3ccccc3n2)c1)C1CC1
InChIInChI=1S/C38H33NO5S/c40-36-35(37(41)44-38(36,23-26-10-3-1-4-11-26)24-27-12-5-2-6-13-27)34(30-18-19-30)31-16-9-14-28(22-31)25-45(42,43)33-21-20-29-15-7-8-17-32(29)39-33/h1-17,20-22,30,34-35H,18-19,23-25H2
InChIKeyPOFMMHGYOUIWBI-UHFFFAOYSA-N
XLogP6.67
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.67
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 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione?
The IUPAC name of 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione (CID 54199506) is 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione.
What is the SMILES notation for 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione?
The canonical SMILES for 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione is O=C1OC(Cc2ccccc2)(Cc2ccccc2)C(=O)C1C(c1cccc(CS(=O)(=O)c2ccc3ccccc3n2)c1)C1CC1.
What is the InChIKey of 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione?
The InChIKey is POFMMHGYOUIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO5S/c40-36-35(37(41)44-38(36,23-26-10-3-1-4-11-26)24-27-12-5-2-6-13-27)34(30-18-19-30)31-16-9-14-28(22-31)25-45(42,43)33-21-20-29-15-7-8-17-32(29)39-33/h1-17,20-22,30,34-35H,18-19,23-25H2.
What are the key properties of 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione?
5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione has a molecular weight of 615.75 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]oxolane-2,4-dione is sourced from PubChem (CID 54199506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).