3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione

C28H27NO4 — CID 15536683

IUPAC3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C28H27NO4/c1-2-3-19-33-26-23(24(30)25(26)31)29-27(20-13-7-4-8-14-20)28(32,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,27,29,32H,2-3,19H2,1H3/t27-/m1/s1
InChIKeyZMTNALGZIXKEEC-HHHXNRCGSA-N
MW441.53 g/mol
LogP4.55
Rot. Bonds10

About 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione

3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 15536683) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID15536683
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C28H27NO4/c1-2-3-19-33-26-23(24(30)25(26)31)29-27(20-13-7-4-8-14-20)28(32,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,27,29,32H,2-3,19H2,1H3/t27-/m1/s1
InChIKeyZMTNALGZIXKEEC-HHHXNRCGSA-N
XLogP4.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.55
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-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
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-[[(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-Butoxy-4-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 5231852
difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one
CID 11261179

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 15536683) is 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione is CCCCOc1c(N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is ZMTNALGZIXKEEC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27NO4/c1-2-3-19-33-26-23(24(30)25(26)31)29-27(20-13-7-4-8-14-20)28(32,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,27,29,32H,2-3,19H2,1H3/t27-/m1/s1.
What are the key properties of 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 441.53 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15536683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).