2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide

C29H40Cl3NO3 — CID 3018574

IUPAC2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
SMILESCCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H40Cl3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18-23(30)16-17-26(22)36-20-27(34)33-25-19-24(31)21(2)28(32)29(25)35/h16-19,35H,3-15,20H2,1-2H3,(H,33,34)
InChIKeyMZNYXIHEQCYBRR-UHFFFAOYSA-N
MW557.00 g/mol
LogP9.92
Rot. Bonds17

About 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide

2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide (PubChem CID 3018574) has the molecular formula C29H40Cl3NO3 and a molecular weight of 557.00 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
PubChem CID3018574
Molecular FormulaC29H40Cl3NO3
Molecular Weight557.00 g/mol
Exact Mass555.21
IUPAC Name2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
SMILESCCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C29H40Cl3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18-23(30)16-17-26(22)36-20-27(34)33-25-19-24(31)21(2)28(32)29(25)35/h16-19,35H,3-15,20H2,1-2H3,(H,33,34)
InChIKeyMZNYXIHEQCYBRR-UHFFFAOYSA-N
XLogP9.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide?
The IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide (CID 3018574) is 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide is CCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.
What is the InChIKey of 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide?
The InChIKey is MZNYXIHEQCYBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18-23(30)16-17-26(22)36-20-27(34)33-25-19-24(31)21(2)28(32)29(25)35/h16-19,35H,3-15,20H2,1-2H3,(H,33,34).
What are the key properties of 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide?
2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide has a molecular weight of 557.00 g/mol, XLogP of 9.92, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide is sourced from PubChem (CID 3018574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).