octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

C19H25NO5 — CID 19844785

IUPACoctyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C19H25NO5/c1-3-4-5-6-7-10-13-25-19(22)17(15(2)21)14-16-11-8-9-12-18(16)20(23)24/h8-9,11-12,14H,3-7,10,13H2,1-2H3/b17-14-
InChIKeyNHXOJVIEVKZJKJ-VKAVYKQESA-N
MW347.41 g/mol
LogP4.47
Rot. Bonds11

About octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 19844785) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameoctyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID19844785
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameoctyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C19H25NO5/c1-3-4-5-6-7-10-13-25-19(22)17(15(2)21)14-16-11-8-9-12-18(16)20(23)24/h8-9,11-12,14H,3-7,10,13H2,1-2H3/b17-14-
InChIKeyNHXOJVIEVKZJKJ-VKAVYKQESA-N
XLogP4.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954

Frequently Asked Questions

What is the IUPAC name of octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (CID 19844785) is octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is CCCCCCCCOC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is NHXOJVIEVKZJKJ-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-4-5-6-7-10-13-25-19(22)17(15(2)21)14-16-11-8-9-12-18(16)20(23)24/h8-9,11-12,14H,3-7,10,13H2,1-2H3/b17-14-.
What are the key properties of octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 347.41 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 19844785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).