1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene

C39H55N3O2 — CID 143806508

IUPAC1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
SMILESC=CCN(Nc1ccc(N2CCC(OC(C)(C)C)C2=O)cc1)C1CCCCCCC1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C25H39N3O2.2C7H8/c1-5-18-28(22-11-9-7-6-8-10-12-22)26-20-13-15-21(16-14-20)27-19-17-23(24(27)29)30-25(2,3)4;2*1-7-5-3-2-4-6-7/h5,13-16,22-23,26H,1,6-12,17-19H2,2-4H3;2*2-6H,1H3
InChIKeyWXDMCGHGBGOCKF-UHFFFAOYSA-N
MW597.89 g/mol
LogP9.52
Rot. Bonds7

About 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene

1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene (PubChem CID 143806508) has the molecular formula C39H55N3O2 and a molecular weight of 597.89 g/mol. Its IUPAC name is 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene.

Molecular Properties

Compound Name1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
PubChem CID143806508
Molecular FormulaC39H55N3O2
Molecular Weight597.89 g/mol
Exact Mass597.43
IUPAC Name1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
SMILESC=CCN(Nc1ccc(N2CCC(OC(C)(C)C)C2=O)cc1)C1CCCCCCC1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C25H39N3O2.2C7H8/c1-5-18-28(22-11-9-7-6-8-10-12-22)26-20-13-15-21(16-14-20)27-19-17-23(24(27)29)30-25(2,3)4;2*1-7-5-3-2-4-6-7/h5,13-16,22-23,26H,1,6-12,17-19H2,2-4H3;2*2-6H,1H3
InChIKeyWXDMCGHGBGOCKF-UHFFFAOYSA-N
XLogP9.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The IUPAC name of 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene (CID 143806508) is 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene.
What is the SMILES notation for 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The canonical SMILES for 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene is C=CCN(Nc1ccc(N2CCC(OC(C)(C)C)C2=O)cc1)C1CCCCCCC1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The InChIKey is WXDMCGHGBGOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2.2C7H8/c1-5-18-28(22-11-9-7-6-8-10-12-22)26-20-13-15-21(16-14-20)27-19-17-23(24(27)29)30-25(2,3)4;2*1-7-5-3-2-4-6-7/h5,13-16,22-23,26H,1,6-12,17-19H2,2-4H3;2*2-6H,1H3.
What are the key properties of 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene has a molecular weight of 597.89 g/mol, XLogP of 9.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclooctyl-2-prop-2-enylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene is sourced from PubChem (CID 143806508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).