tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate

C24H29NO3 — CID 166174373

IUPACtert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate
SMILESCCCCC(=O)/C(=C/N(C(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-5-6-17-22(26)21(19-13-9-7-10-14-19)18-25(20-15-11-8-12-16-20)23(27)28-24(2,3)4/h7-16,18H,5-6,17H2,1-4H3/b21-18+
InChIKeyVTHXLTIBPFZPQQ-DYTRJAOYSA-N
MW379.50 g/mol
LogP6.23
Rot. Bonds7

About tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate

tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate (PubChem CID 166174373) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate
PubChem CID166174373
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate
SMILESCCCCC(=O)/C(=C/N(C(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-5-6-17-22(26)21(19-13-9-7-10-14-19)18-25(20-15-11-8-12-16-20)23(27)28-24(2,3)4/h7-16,18H,5-6,17H2,1-4H3/b21-18+
InChIKeyVTHXLTIBPFZPQQ-DYTRJAOYSA-N
XLogP6.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate (CID 166174373) is tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate is CCCCC(=O)/C(=C/N(C(=O)OC(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate?
The InChIKey is VTHXLTIBPFZPQQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-6-17-22(26)21(19-13-9-7-10-14-19)18-25(20-15-11-8-12-16-20)23(27)28-24(2,3)4/h7-16,18H,5-6,17H2,1-4H3/b21-18+.
What are the key properties of tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate?
tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate has a molecular weight of 379.50 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-oxo-2-phenylhept-1-enyl]-N-phenylcarbamate is sourced from PubChem (CID 166174373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).