4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen

C28H33NO4 — CID 143979076

IUPAC4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen
SMILESO=C(CC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCC1.[H][H].[H][H]
InChIInChI=1S/C28H29NO4.2H2/c30-27(22-10-7-11-22)18-23(20-32-19-21-8-3-1-4-9-21)28(31)29-24-14-16-26(17-15-24)33-25-12-5-2-6-13-25;;/h1-6,8-9,12-17,22-23H,7,10-11,18-20H2,(H,29,31);2*1H
InChIKeyILSZYWBQGFSXPO-UHFFFAOYSA-N
MW447.57 g/mol
LogP6.50
Rot. Bonds11

About 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen

4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen (PubChem CID 143979076) has the molecular formula C28H33NO4 and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen.

Molecular Properties

Compound Name4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen
PubChem CID143979076
Molecular FormulaC28H33NO4
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen
SMILESO=C(CC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCC1.[H][H].[H][H]
InChIInChI=1S/C28H29NO4.2H2/c30-27(22-10-7-11-22)18-23(20-32-19-21-8-3-1-4-9-21)28(31)29-24-14-16-26(17-15-24)33-25-12-5-2-6-13-25;;/h1-6,8-9,12-17,22-23H,7,10-11,18-20H2,(H,29,31);2*1H
InChIKeyILSZYWBQGFSXPO-UHFFFAOYSA-N
XLogP6.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen?
The IUPAC name of 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen (CID 143979076) is 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen.
What is the SMILES notation for 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen?
The canonical SMILES for 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen is O=C(CC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCC1.[H][H].[H][H].
What is the InChIKey of 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen?
The InChIKey is ILSZYWBQGFSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4.2H2/c30-27(22-10-7-11-22)18-23(20-32-19-21-8-3-1-4-9-21)28(31)29-24-14-16-26(17-15-24)33-25-12-5-2-6-13-25;;/h1-6,8-9,12-17,22-23H,7,10-11,18-20H2,(H,29,31);2*1H.
What are the key properties of 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen?
4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen has a molecular weight of 447.57 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 143979076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).