N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide

C24H31Cl2NO3 — CID 101298643

IUPACN-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide
SMILESCCCCCCCCc1ccccc1OCCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C24H31Cl2NO3/c1-3-4-5-6-7-8-11-18-12-9-10-13-21(18)30-15-14-22(28)27-20-16-19(25)17(2)23(26)24(20)29/h9-10,12-13,16,29H,3-8,11,14-15H2,1-2H3,(H,27,28)
InChIKeyQCWUKOVHAMMTPC-UHFFFAOYSA-N
MW452.42 g/mol
LogP7.32
Rot. Bonds12

About N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide

N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide (PubChem CID 101298643) has the molecular formula C24H31Cl2NO3 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide
PubChem CID101298643
Molecular FormulaC24H31Cl2NO3
Molecular Weight452.42 g/mol
Exact Mass451.17
IUPAC NameN-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide
SMILESCCCCCCCCc1ccccc1OCCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O
InChIInChI=1S/C24H31Cl2NO3/c1-3-4-5-6-7-8-11-18-12-9-10-13-21(18)30-15-14-22(28)27-20-16-19(25)17(2)23(26)24(20)29/h9-10,12-13,16,29H,3-8,11,14-15H2,1-2H3,(H,27,28)
InChIKeyQCWUKOVHAMMTPC-UHFFFAOYSA-N
XLogP7.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 57.32
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

N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-undecylphenoxy)acetamide
CID 101298619
(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298599
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-tridecylphenoxy)propanamide
CID 101298692
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(3-pentylphenoxy)propanamide
CID 101298635
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-octadecoxybenzamide
CID 5236290
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)octadecanamide
CID 154397523
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-tetradecylphenoxy)acetamide
CID 101298629
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)butanamide
CID 19093274
(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298579
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-nonylphenoxy)propanamide
CID 101298681
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322
1-octadecoxy-2-tridecylbenzene
CID 139667656

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide?
The IUPAC name of N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide (CID 101298643) is N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide.
What is the SMILES notation for N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide?
The canonical SMILES for N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide is CCCCCCCCc1ccccc1OCCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.
What is the InChIKey of N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide?
The InChIKey is QCWUKOVHAMMTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2NO3/c1-3-4-5-6-7-8-11-18-12-9-10-13-21(18)30-15-14-22(28)27-20-16-19(25)17(2)23(26)24(20)29/h9-10,12-13,16,29H,3-8,11,14-15H2,1-2H3,(H,27,28).
What are the key properties of N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide?
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide has a molecular weight of 452.42 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide is sourced from PubChem (CID 101298643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).