N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide

C33H49Cl2NO3 — CID 15606885

IUPACN-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(Cl)c(CC)c(Cl)c2O)c1
InChIInChI=1S/C33H49Cl2NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)39-30(6-3)33(38)36-29-24-28(34)27(5-2)31(35)32(29)37/h19,21-24,30,37H,4-18,20H2,1-3H3,(H,36,38)
InChIKeyJZZSTAMRLCMFLK-UHFFFAOYSA-N
MW578.67 g/mol
LogP10.69
Rot. Bonds20

About N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide

N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide (PubChem CID 15606885) has the molecular formula C33H49Cl2NO3 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide
PubChem CID15606885
Molecular FormulaC33H49Cl2NO3
Molecular Weight578.67 g/mol
Exact Mass577.31
IUPAC NameN-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(Cl)c(CC)c(Cl)c2O)c1
InChIInChI=1S/C33H49Cl2NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)39-30(6-3)33(38)36-29-24-28(34)27(5-2)31(35)32(29)37/h19,21-24,30,37H,4-18,20H2,1-3H3,(H,36,38)
InChIKeyJZZSTAMRLCMFLK-UHFFFAOYSA-N
XLogP10.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 510.69
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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Related Compounds

(R,S)-2-(2,4-dichloro-m-tolyloxy)propionanilide
CID 93482
2-(2,4-Bis(tert-pentyl)phenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide
CID 175569
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
CID 88509
Butanamide, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-
CID 161688
2-(2,4-dichlorophenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 2725618
2-(4-chloro-2-tetradecylphenoxy)-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)acetamide
CID 3018574
2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-(3,5-dichloro-2-hydroxy-4-methylphenyl)hexanamide
CID 3021336
2-(2,4-Bis(tert-pentyl)phenoxy)-N-(4-(2-((3,5-dichloro-2-hydroxy-p-tolyl)amino)-2-oxoethoxy)phenyl)butyramide
CID 3023609
2-(2,4-bis(1,1-dimethylethyl)phenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-hexanamide
CID 13651325
Einecs 258-157-8
CID 103684
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 2191781
Butanamide, N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-pentadecylphenoxy)-
CID 91811

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide?
The IUPAC name of N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide (CID 15606885) is N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide.
What is the SMILES notation for N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide?
The canonical SMILES for N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide is CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(Cl)c(CC)c(Cl)c2O)c1.
What is the InChIKey of N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide?
The InChIKey is JZZSTAMRLCMFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49Cl2NO3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)39-30(6-3)33(38)36-29-24-28(34)27(5-2)31(35)32(29)37/h19,21-24,30,37H,4-18,20H2,1-3H3,(H,36,38).
What are the key properties of N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide?
N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide has a molecular weight of 578.67 g/mol, XLogP of 10.69, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-(3-pentadecylphenoxy)butanamide is sourced from PubChem (CID 15606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).