(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate

C29H32Cl2N2O5 — CID 22964918

IUPAC(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
SMILESCCCCC(Oc1ccccc1Cl)C(=O)Nc1cc(O)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C29H32Cl2N2O5/c1-5-6-10-26(38-25-11-8-7-9-20(25)30)27(35)32-22-17-24(34)23(16-21(22)31)33-28(36)37-19-14-12-18(13-15-19)29(2,3)4/h7-9,11-17,26,34H,5-6,10H2,1-4H3,(H,32,35)(H,33,36)
InChIKeySGDYDKWYICKBOU-UHFFFAOYSA-N
MW559.49 g/mol
LogP8.18
Rot. Bonds9

About (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate

(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate (PubChem CID 22964918) has the molecular formula C29H32Cl2N2O5 and a molecular weight of 559.49 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
PubChem CID22964918
Molecular FormulaC29H32Cl2N2O5
Molecular Weight559.49 g/mol
Exact Mass558.17
IUPAC Name(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
SMILESCCCCC(Oc1ccccc1Cl)C(=O)Nc1cc(O)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C29H32Cl2N2O5/c1-5-6-10-26(38-25-11-8-7-9-20(25)30)27(35)32-22-17-24(34)23(16-21(22)31)33-28(36)37-19-14-12-18(13-15-19)29(2,3)4/h7-9,11-17,26,34H,5-6,10H2,1-4H3,(H,32,35)(H,33,36)
InChIKeySGDYDKWYICKBOU-UHFFFAOYSA-N
XLogP8.18
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433
(2S)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573436
(2R)-2-(2-chlorophenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 94011805
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975
N-butyl-2-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]benzamide
CID 38008825
N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22967826
2-(2-chlorophenoxy)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53284308
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
2-(2-chlorophenoxy)-N-(4-methoxyphenyl)butanamide
CID 43915879
2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
CID 54083407
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)butanamide
CID 30384530

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate (CID 22964918) is (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate is CCCCC(Oc1ccccc1Cl)C(=O)Nc1cc(O)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate?
The InChIKey is SGDYDKWYICKBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O5/c1-5-6-10-26(38-25-11-8-7-9-20(25)30)27(35)32-22-17-24(34)23(16-21(22)31)33-28(36)37-19-14-12-18(13-15-19)29(2,3)4/h7-9,11-17,26,34H,5-6,10H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate?
(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate has a molecular weight of 559.49 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate is sourced from PubChem (CID 22964918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).