3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione

C24H27NO4 — CID 15525796

IUPAC3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C24H27NO4/c1-2-3-4-11-16-29-24-20(22(27)23(24)28)25-19(17-12-7-5-8-13-17)21(26)18-14-9-6-10-15-18/h5-10,12-15,19,21,25-26H,2-4,11,16H2,1H3/t19-,21+/m1/s1
InChIKeyKMLFZZZXIORPKG-CTNGQTDRSA-N
MW393.48 g/mol
LogP4.13
Rot. Bonds11

About 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione

3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 15525796) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID15525796
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C24H27NO4/c1-2-3-4-11-16-29-24-20(22(27)23(24)28)25-19(17-12-7-5-8-13-17)21(26)18-14-9-6-10-15-18/h5-10,12-15,19,21,25-26H,2-4,11,16H2,1H3/t19-,21+/m1/s1
InChIKeyKMLFZZZXIORPKG-CTNGQTDRSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
3-[(1-Hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 90665606
3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 101140108
3-Ethoxy-4-[(1'R,2'S)-(2'-hydroxy-1',2'-diphenyl)ethylamino]-3-cyclobutene-1,2-dione
CID 139057585
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872885
3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 15525800
3-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 21598009
1-[2-Hydroxy-3-[3-(1-piperidylmethyl)benzyloxy]propylamino]-2-ethoxy-cyclobutene-3,4-dione
CID 20207302
4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]butyl]-methylamino]methyl]benzonitrile
CID 57786528

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 15525796) is 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is CCCCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KMLFZZZXIORPKG-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H27NO4/c1-2-3-4-11-16-29-24-20(22(27)23(24)28)25-19(17-12-7-5-8-13-17)21(26)18-14-9-6-10-15-18/h5-10,12-15,19,21,25-26H,2-4,11,16H2,1H3/t19-,21+/m1/s1.
What are the key properties of 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 393.48 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15525796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).