tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate

C22H24N2O5 — CID 123856710

IUPACtert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(Cc1ccccc1)C(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(15-17-7-5-4-6-8-17)20(25)14-11-16-9-12-18(13-10-16)24(27)28/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyURHWCTPROCNEGN-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate

tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate (PubChem CID 123856710) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
PubChem CID123856710
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nametert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(Cc1ccccc1)C(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(15-17-7-5-4-6-8-17)20(25)14-11-16-9-12-18(13-10-16)24(27)28/h4-10,12-13H,11,14-15H2,1-3H3
InChIKeyURHWCTPROCNEGN-UHFFFAOYSA-N
XLogP4.72
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[amino-[4-[2-(4-nitrophenoxy)ethyl]phenyl]methylidene]carbamate
CID 57198393
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
3-(4-nitrophenyl)propanoate
CID 6923582
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
3-[4-(2-chlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 90717117
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate (CID 123856710) is tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate is CC(C)(C)OC(=O)N=C(Cc1ccccc1)C(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate?
The InChIKey is URHWCTPROCNEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(15-17-7-5-4-6-8-17)20(25)14-11-16-9-12-18(13-10-16)24(27)28/h4-10,12-13H,11,14-15H2,1-3H3.
What are the key properties of tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate?
tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate has a molecular weight of 396.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate is sourced from PubChem (CID 123856710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).