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

C40H38N2O8 — CID 139057585

IUPAC3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.CCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/2C20H19NO4/c2*1-2-25-20-16(18(23)19(20)24)21-15(13-9-5-3-6-10-13)17(22)14-11-7-4-8-12-14/h2*3-12,15,17,21-22H,2H2,1H3/t2*15-,17+/m11/s1
InChIKeyWASUXBYFWNXIKP-GGINKKKESA-N
MW674.75 g/mol
LogP5.14
Rot. Bonds14

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

3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 139057585) has the molecular formula C40H38N2O8 and a molecular weight of 674.75 g/mol. Its IUPAC name is 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID139057585
Molecular FormulaC40H38N2O8
Molecular Weight674.75 g/mol
Exact Mass674.26
IUPAC Name3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.CCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/2C20H19NO4/c2*1-2-25-20-16(18(23)19(20)24)21-15(13-9-5-3-6-10-13)17(22)14-11-7-4-8-12-14/h2*3-12,15,17,21-22H,2H2,1H3/t2*15-,17+/m11/s1
InChIKeyWASUXBYFWNXIKP-GGINKKKESA-N
XLogP5.14
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-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-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 101140108
3-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 21598009
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
3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 11308302
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
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15536683

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 139057585) is 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is CCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.CCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is WASUXBYFWNXIKP-GGINKKKESA-N. The full InChI is InChI=1S/2C20H19NO4/c2*1-2-25-20-16(18(23)19(20)24)21-15(13-9-5-3-6-10-13)17(22)14-11-7-4-8-12-14/h2*3-12,15,17,21-22H,2H2,1H3/t2*15-,17+/m11/s1.
What are the key properties of 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 674.75 g/mol, XLogP of 5.14, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139057585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).