[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C29H34Cl2N2O5 — CID 57392656

IUPAC[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIInChI=1S/C29H34Cl2N2O5/c1-20-16-27(34)33(28(20)35)26-10-4-3-9-23(26)29(36)38-19-21-8-7-14-32(18-21)13-5-2-6-15-37-22-11-12-24(30)25(31)17-22/h3-4,9-12,17,20-21H,2,5-8,13-16,18-19H2,1H3
InChIKeyGJLNDEKDUVZOPE-UHFFFAOYSA-N
MW561.51 g/mol
LogP6.01
Rot. Bonds11

About [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 57392656) has the molecular formula C29H34Cl2N2O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID57392656
Molecular FormulaC29H34Cl2N2O5
Molecular Weight561.51 g/mol
Exact Mass560.18
IUPAC Name[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O
InChIInChI=1S/C29H34Cl2N2O5/c1-20-16-27(34)33(28(20)35)26-10-4-3-9-23(26)29(36)38-19-21-8-7-14-32(18-21)13-5-2-6-15-37-22-11-12-24(30)25(31)17-22/h3-4,9-12,17,20-21H,2,5-8,13-16,18-19H2,1H3
InChIKeyGJLNDEKDUVZOPE-UHFFFAOYSA-N
XLogP6.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 57392656) is [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCCCOc3ccc(Cl)c(Cl)c3)C2)C1=O.
What is the InChIKey of [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is GJLNDEKDUVZOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O5/c1-20-16-27(34)33(28(20)35)26-10-4-3-9-23(26)29(36)38-19-21-8-7-14-32(18-21)13-5-2-6-15-37-22-11-12-24(30)25(31)17-22/h3-4,9-12,17,20-21H,2,5-8,13-16,18-19H2,1H3.
What are the key properties of [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
[1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 561.51 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,4-dichlorophenoxy)pentyl]piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57392656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).