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

C21H24FNO6 — CID 70005816

IUPAC7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1C=CC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FNO6/c22-16-11-15(12-17(13-16)23(28)29)19(24)9-7-14-8-10-20(25)18(14)5-3-1-2-4-6-21(26)27/h7,9,11-14,18H,1-6,8,10H2,(H,26,27)
InChIKeyPANUZBAPCQBOKS-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.49
Rot. Bonds11

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

7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70005816) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70005816
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1C=CC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H24FNO6/c22-16-11-15(12-17(13-16)23(28)29)19(24)9-7-14-8-10-20(25)18(14)5-3-1-2-4-6-21(26)27/h7,9,11-14,18H,1-6,8,10H2,(H,26,27)
InChIKeyPANUZBAPCQBOKS-UHFFFAOYSA-N
XLogP4.49
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 70005816) is 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CCC1C=CC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PANUZBAPCQBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6/c22-16-11-15(12-17(13-16)23(28)29)19(24)9-7-14-8-10-20(25)18(14)5-3-1-2-4-6-21(26)27/h7,9,11-14,18H,1-6,8,10H2,(H,26,27).
What are the key properties of 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 405.42 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70005816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).