7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

C21H25NO6 — CID 70005649

IUPAC7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25NO6/c23-19(16-7-11-17(12-8-16)22(27)28)13-9-15-10-14-20(24)18(15)5-3-1-2-4-6-21(25)26/h7-9,11-13,15,18H,1-6,10,14H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyIIXMXGZVQRCZQJ-QAPCUYQASA-N
MW387.43 g/mol
LogP4.35
Rot. Bonds11

About 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70005649) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70005649
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25NO6/c23-19(16-7-11-17(12-8-16)22(27)28)13-9-15-10-14-20(24)18(15)5-3-1-2-4-6-21(25)26/h7-9,11-13,15,18H,1-6,10,14H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyIIXMXGZVQRCZQJ-QAPCUYQASA-N
XLogP4.35
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005816
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005857
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[2-[(E)-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624004

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 70005649) is 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(=O)CC[C@H]1C=CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IIXMXGZVQRCZQJ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25NO6/c23-19(16-7-11-17(12-8-16)22(27)28)13-9-15-10-14-20(24)18(15)5-3-1-2-4-6-21(25)26/h7-9,11-13,15,18H,1-6,10,14H2,(H,25,26)/t15-,18+/m1/s1.
What are the key properties of 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 387.43 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70005649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).