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

C25H21NO4 — CID 101140108

IUPAC3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
SMILESO=c1c(N[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H21NO4/c27-22(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)26-21-23(28)24(29)25(21)30-16-17-10-4-1-5-11-17/h1-15,20,22,26-27H,16H2/t20-,22+/m0/s1
InChIKeyWOBOBIFCZYTKPU-RBBKRZOGSA-N
MW399.45 g/mol
LogP3.75
Rot. Bonds8

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

3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione (PubChem CID 101140108) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
PubChem CID101140108
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
SMILESO=c1c(N[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H21NO4/c27-22(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)26-21-23(28)24(29)25(21)30-16-17-10-4-1-5-11-17/h1-15,20,22,26-27H,16H2/t20-,22+/m0/s1
InChIKeyWOBOBIFCZYTKPU-RBBKRZOGSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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-[(1'R,2'S)-(2'-hydroxy-1',2'-diphenyl)ethylamino]-3-cyclobutene-1,2-dione
CID 139057585
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
2-[hydroxy(phenyl)methyl]-3-phenylmethoxy-1H-pyridin-4-one
CID 21474285
3-Butoxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 5231850
3-[(2-Hydroxy-1,2-diphenylethyl)amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 5231851
3-butoxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525794
3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525796
3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 15525797
3-hydroxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525799

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione (CID 101140108) is 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione is O=c1c(N[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione?
The InChIKey is WOBOBIFCZYTKPU-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H21NO4/c27-22(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)26-21-23(28)24(29)25(21)30-16-17-10-4-1-5-11-17/h1-15,20,22,26-27H,16H2/t20-,22+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione?
3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione has a molecular weight of 399.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101140108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).