2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid

C20H19NO6 — CID 56991090

IUPAC2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid
SMILESO=C(O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)CCCOCc1ccccc1
InChIInChI=1S/C20H19NO6/c22-19(11-6-12-27-14-15-7-2-1-3-8-15)17(20(23)24)13-16-9-4-5-10-18(16)21(25)26/h1-5,7-10,13H,6,11-12,14H2,(H,23,24)
InChIKeyPHVUPBVBQOFRHS-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.63
Rot. Bonds10

About 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid

2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid (PubChem CID 56991090) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid
PubChem CID56991090
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid
SMILESO=C(O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)CCCOCc1ccccc1
InChIInChI=1S/C20H19NO6/c22-19(11-6-12-27-14-15-7-2-1-3-8-15)17(20(23)24)13-16-9-4-5-10-18(16)21(25)26/h1-5,7-10,13H,6,11-12,14H2,(H,23,24)
InChIKeyPHVUPBVBQOFRHS-UHFFFAOYSA-N
XLogP3.63
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
2-oxo-5-phenylmethoxypentanal
CID 166844444
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-phenylmethoxyhexanamide
CID 102329033
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid?
The IUPAC name of 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid (CID 56991090) is 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid?
The canonical SMILES for 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid is O=C(O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)CCCOCc1ccccc1.
What is the InChIKey of 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid?
The InChIKey is PHVUPBVBQOFRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c22-19(11-6-12-27-14-15-7-2-1-3-8-15)17(20(23)24)13-16-9-4-5-10-18(16)21(25)26/h1-5,7-10,13H,6,11-12,14H2,(H,23,24).
What are the key properties of 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid?
2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid has a molecular weight of 369.37 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 56991090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).