2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide

C29H45ClN2O2 — CID 3088319

IUPAC2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
SMILESCCCCCCCCCCCCCCCc1cc(OCC(=O)Nn2c(C)ccc2C)ccc1Cl
InChIInChI=1S/C29H45ClN2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-22-27(20-21-28(26)30)34-23-29(33)31-32-24(2)18-19-25(32)3/h18-22H,4-17,23H2,1-3H3,(H,31,33)
InChIKeyUCYFFECFOJSINL-UHFFFAOYSA-N
MW489.14 g/mol
LogP8.54
Rot. Bonds18

About 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide

2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide (PubChem CID 3088319) has the molecular formula C29H45ClN2O2 and a molecular weight of 489.14 g/mol. Its IUPAC name is 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
PubChem CID3088319
Molecular FormulaC29H45ClN2O2
Molecular Weight489.14 g/mol
Exact Mass488.32
IUPAC Name2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
SMILESCCCCCCCCCCCCCCCc1cc(OCC(=O)Nn2c(C)ccc2C)ccc1Cl
InChIInChI=1S/C29H45ClN2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-22-27(20-21-28(26)30)34-23-29(33)31-32-24(2)18-19-25(32)3/h18-22H,4-17,23H2,1-3H3,(H,31,33)
InChIKeyUCYFFECFOJSINL-UHFFFAOYSA-N
XLogP8.54
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.14
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The IUPAC name of 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide (CID 3088319) is 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide is CCCCCCCCCCCCCCCc1cc(OCC(=O)Nn2c(C)ccc2C)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The InChIKey is UCYFFECFOJSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClN2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-22-27(20-21-28(26)30)34-23-29(33)31-32-24(2)18-19-25(32)3/h18-22H,4-17,23H2,1-3H3,(H,31,33).
What are the key properties of 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide has a molecular weight of 489.14 g/mol, XLogP of 8.54, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-pentadecylphenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide is sourced from PubChem (CID 3088319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).