3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde

C19H28Cl2N2O3 — CID 156722853

IUPAC3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde
SMILESCC.O=CN1CCC[C@H]1C(=O)N1CCCCC1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H18N2O2.C6H4Cl2O.C2H6/c14-9-13-8-4-5-10(13)11(15)12-6-2-1-3-7-12;7-5-2-1-4(9)3-6(5)8;1-2/h9-10H,1-8H2;1-3,9H;1-2H3/t10-;;/m0../s1
InChIKeyFXNMHWSKMWEDML-XRIOVQLTSA-N
MW403.35 g/mol
LogP4.34
Rot. Bonds2

About 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde

3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde (PubChem CID 156722853) has the molecular formula C19H28Cl2N2O3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde
PubChem CID156722853
Molecular FormulaC19H28Cl2N2O3
Molecular Weight403.35 g/mol
Exact Mass402.15
IUPAC Name3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde
SMILESCC.O=CN1CCC[C@H]1C(=O)N1CCCCC1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H18N2O2.C6H4Cl2O.C2H6/c14-9-13-8-4-5-10(13)11(15)12-6-2-1-3-7-12;7-5-2-1-4(9)3-6(5)8;1-2/h9-10H,1-8H2;1-3,9H;1-2H3/t10-;;/m0../s1
InChIKeyFXNMHWSKMWEDML-XRIOVQLTSA-N
XLogP4.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde (CID 156722853) is 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde is CC.O=CN1CCC[C@H]1C(=O)N1CCCCC1.Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde?
The InChIKey is FXNMHWSKMWEDML-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H18N2O2.C6H4Cl2O.C2H6/c14-9-13-8-4-5-10(13)11(15)12-6-2-1-3-7-12;7-5-2-1-4(9)3-6(5)8;1-2/h9-10H,1-8H2;1-3,9H;1-2H3/t10-;;/m0../s1.
What are the key properties of 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde?
3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde has a molecular weight of 403.35 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 156722853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).