3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

C23H29NO4 — CID 10091385

IUPAC3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCCCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-16(2)19-13-8-14-20(17(3)4)21(19)28-23(26)24-22(25)27-15-9-12-18-10-6-5-7-11-18/h5-8,10-11,13-14,16-17H,9,12,15H2,1-4H3,(H,24,25,26)
InChIKeyIZXBSZGQMAEYJI-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.79
Rot. Bonds7

About 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10091385) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Name3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10091385
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCCCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-16(2)19-13-8-14-20(17(3)4)21(19)28-23(26)24-22(25)27-15-9-12-18-10-6-5-7-11-18/h5-8,10-11,13-14,16-17H,9,12,15H2,1-4H3,(H,24,25,26)
InChIKeyIZXBSZGQMAEYJI-UHFFFAOYSA-N
XLogP5.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10091385) is 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is IZXBSZGQMAEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-16(2)19-13-8-14-20(17(3)4)21(19)28-23(26)24-22(25)27-15-9-12-18-10-6-5-7-11-18/h5-8,10-11,13-14,16-17H,9,12,15H2,1-4H3,(H,24,25,26).
What are the key properties of 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 383.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10091385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).