7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

C23H29FN2O3 — CID 57089380

IUPAC7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2CCC(CC2)C1C=NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O3/c24-19-13-11-18(12-14-19)23(29)26-25-15-21-17-9-7-16(8-10-17)20(21)5-3-1-2-4-6-22(27)28/h1,3,11-17,20-21H,2,4-10H2,(H,26,29)(H,27,28)
InChIKeyXRJJFKGDZTXQAX-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.79
Rot. Bonds9

About 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (PubChem CID 57089380) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
PubChem CID57089380
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1C2CCC(CC2)C1C=NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O3/c24-19-13-11-18(12-14-19)23(29)26-25-15-21-17-9-7-16(8-10-17)20(21)5-3-1-2-4-6-22(27)28/h1,3,11-17,20-21H,2,4-10H2,(H,26,29)(H,27,28)
InChIKeyXRJJFKGDZTXQAX-UHFFFAOYSA-N
XLogP4.79
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88741148
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
(Z)-7-[(1S,2S,3S,4R)-3-[(phenylcarbamoylhydrazinylidene)methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70457621
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 139882895
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 56978739
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (CID 57089380) is 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is O=C(O)CCCC=CCC1C2CCC(CC2)C1C=NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The InChIKey is XRJJFKGDZTXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c24-19-13-11-18(12-14-19)23(29)26-25-15-21-17-9-7-16(8-10-17)20(21)5-3-1-2-4-6-22(27)28/h1,3,11-17,20-21H,2,4-10H2,(H,26,29)(H,27,28).
What are the key properties of 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid has a molecular weight of 400.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is sourced from PubChem (CID 57089380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).