heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate

C24H30N2O6 — CID 139920460

IUPACheptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-3-4-5-6-10-16-31-24(28)18(2)25-23(27)20-14-11-15-21(26(29)30)22(20)32-17-19-12-8-7-9-13-19/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,25,27)
InChIKeyWMRZUMAOIGQHBT-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.81
Rot. Bonds13

About heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate

heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate (PubChem CID 139920460) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate
PubChem CID139920460
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nameheptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-3-4-5-6-10-16-31-24(28)18(2)25-23(27)20-14-11-15-21(26(29)30)22(20)32-17-19-12-8-7-9-13-19/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,25,27)
InChIKeyWMRZUMAOIGQHBT-UHFFFAOYSA-N
XLogP4.81
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
3-nitro-2-phenylmethoxybenzamide
CID 18551383
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
CID 114419001
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
CID 107859998
hexyl 2-chloro-3-nitrobenzoate
CID 112580730

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate?
The IUPAC name of heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate (CID 139920460) is heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate.
What is the SMILES notation for heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate?
The canonical SMILES for heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate is CCCCCCCOC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate?
The InChIKey is WMRZUMAOIGQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-4-5-6-10-16-31-24(28)18(2)25-23(27)20-14-11-15-21(26(29)30)22(20)32-17-19-12-8-7-9-13-19/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,25,27).
What are the key properties of heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate?
heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate has a molecular weight of 442.51 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 139920460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).