(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate

C22H27Cl2NO3 — CID 101298579

IUPAC(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
SMILESCCCCCCCCc1cccc(OC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c1
InChIInChI=1S/C22H27Cl2NO3/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)28-22(27)25-19-14-18(23)15(2)20(24)21(19)26/h9,11-14,26H,3-8,10H2,1-2H3,(H,25,27)
InChIKeyALBOVEWIVVGZHC-UHFFFAOYSA-N
MW424.37 g/mol
LogP7.52
Rot. Bonds9

About (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate

(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate (PubChem CID 101298579) has the molecular formula C22H27Cl2NO3 and a molecular weight of 424.37 g/mol. Its IUPAC name is (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate.

Molecular Properties

Compound Name(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
PubChem CID101298579
Molecular FormulaC22H27Cl2NO3
Molecular Weight424.37 g/mol
Exact Mass423.14
IUPAC Name(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
SMILESCCCCCCCCc1cccc(OC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c1
InChIInChI=1S/C22H27Cl2NO3/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)28-22(27)25-19-14-18(23)15(2)20(24)21(19)26/h9,11-14,26H,3-8,10H2,1-2H3,(H,25,27)
InChIKeyALBOVEWIVVGZHC-UHFFFAOYSA-N
XLogP7.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 57.52
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-(3-tetradecylphenoxy)acetamide
CID 101298629
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-nonylphenoxy)propanamide
CID 101298681
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(3-pentylphenoxy)propanamide
CID 101298635
(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298599
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)octadecanamide
CID 154397523
ethyl N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 102371943
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(2-octylphenoxy)propanamide
CID 101298643
(3-pentadeca-8,11-dienylphenyl) N-naphthalen-1-ylcarbamate
CID 4029172
(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
CID 154207610
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322

Frequently Asked Questions

What is the IUPAC name of (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The IUPAC name of (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate (CID 101298579) is (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate.
What is the SMILES notation for (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The canonical SMILES for (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate is CCCCCCCCc1cccc(OC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c1.
What is the InChIKey of (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
The InChIKey is ALBOVEWIVVGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO3/c1-3-4-5-6-7-8-10-16-11-9-12-17(13-16)28-22(27)25-19-14-18(23)15(2)20(24)21(19)26/h9,11-14,26H,3-8,10H2,1-2H3,(H,25,27).
What are the key properties of (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate?
(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate has a molecular weight of 424.37 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate is sourced from PubChem (CID 101298579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).