tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate

C22H28ClNO4 — CID 11732242

IUPACtert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(O)CCCOCc1ccccc1
InChIInChI=1S/C22H28ClNO4/c1-22(2,3)28-21(26)24-19-12-11-17(23)14-18(19)20(25)10-7-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20,25H,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyHVKBMJQMPVUZNR-UHFFFAOYSA-N
MW405.92 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate

tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate (PubChem CID 11732242) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate
PubChem CID11732242
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(O)CCCOCc1ccccc1
InChIInChI=1S/C22H28ClNO4/c1-22(2,3)28-21(26)24-19-12-11-17(23)14-18(19)20(25)10-7-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20,25H,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyHVKBMJQMPVUZNR-UHFFFAOYSA-N
XLogP5.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate (CID 11732242) is tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(O)CCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate?
The InChIKey is HVKBMJQMPVUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4/c1-22(2,3)28-21(26)24-19-12-11-17(23)14-18(19)20(25)10-7-13-27-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20,25H,7,10,13,15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate?
tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate has a molecular weight of 405.92 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-(1-hydroxy-4-phenylmethoxybutyl)phenyl]carbamate is sourced from PubChem (CID 11732242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).