N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide

C28H31NO2 — CID 10476844

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)
InChIKeyTXLNBYSLSKBGON-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.66
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide

N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide (PubChem CID 10476844) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide
PubChem CID10476844
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)
InChIKeyTXLNBYSLSKBGON-UHFFFAOYSA-N
XLogP6.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide (CID 10476844) is N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide?
The InChIKey is TXLNBYSLSKBGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide has a molecular weight of 413.56 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-oxo-4,4-diphenylbutanamide is sourced from PubChem (CID 10476844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).