7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid

C30H37NO3 — CID 123456933

IUPAC7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
SMILESCC(NOC(c1ccccc1)c1ccccc1)C1C2C=CC(CC2)C1CC=CCCCC(=O)O
InChIInChI=1S/C30H37NO3/c1-22(31-34-30(25-12-6-4-7-13-25)26-14-8-5-9-15-26)29-24-20-18-23(19-21-24)27(29)16-10-2-3-11-17-28(32)33/h2,4-10,12-15,18,20,22-24,27,29-31H,3,11,16-17,19,21H2,1H3,(H,32,33)
InChIKeyCWLNRKQAGISDIJ-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.72
Rot. Bonds12

About 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid

7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid (PubChem CID 123456933) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
PubChem CID123456933
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
SMILESCC(NOC(c1ccccc1)c1ccccc1)C1C2C=CC(CC2)C1CC=CCCCC(=O)O
InChIInChI=1S/C30H37NO3/c1-22(31-34-30(25-12-6-4-7-13-25)26-14-8-5-9-15-26)29-24-20-18-23(19-21-24)27(29)16-10-2-3-11-17-28(32)33/h2,4-10,12-15,18,20,22-24,27,29-31H,3,11,16-17,19,21H2,1H3,(H,32,33)
InChIKeyCWLNRKQAGISDIJ-UHFFFAOYSA-N
XLogP6.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S,4S)-3-(benzhydryloxyiminomethyl)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid
CID 91243177
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
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-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54531769
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
(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,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810

Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid (CID 123456933) is 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid is CC(NOC(c1ccccc1)c1ccccc1)C1C2C=CC(CC2)C1CC=CCCCC(=O)O.
What is the InChIKey of 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
The InChIKey is CWLNRKQAGISDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-22(31-34-30(25-12-6-4-7-13-25)26-14-8-5-9-15-26)29-24-20-18-23(19-21-24)27(29)16-10-2-3-11-17-28(32)33/h2,4-10,12-15,18,20,22-24,27,29-31H,3,11,16-17,19,21H2,1H3,(H,32,33).
What are the key properties of 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid?
7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid has a molecular weight of 459.63 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-(benzhydryloxyamino)ethyl]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid is sourced from PubChem (CID 123456933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).