copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate

C31H29CuN3O5 — CID 139120908

IUPACcopper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate
SMILESC(\C1=N[C@@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].CO.[Cu+2]
InChIInChI=1S/C28H22N3O2.C2H4O2.CH4O.Cu/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2(3)4;1-2;/h1-16,25-26H,17-18H2;1H3,(H,3,4);2H,1H3;/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m1.../s1
InChIKeyXUONUSKHTFHREH-WDADVMPQSA-M
MW587.14 g/mol
LogP2.06
Rot. Bonds4

About copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate

copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate (PubChem CID 139120908) has the molecular formula C31H29CuN3O5 and a molecular weight of 587.14 g/mol. Its IUPAC name is copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate.

Molecular Properties

Compound Namecopper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate
PubChem CID139120908
Molecular FormulaC31H29CuN3O5
Molecular Weight587.14 g/mol
Exact Mass586.14
IUPAC Namecopper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate
SMILESC(\C1=N[C@@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].CO.[Cu+2]
InChIInChI=1S/C28H22N3O2.C2H4O2.CH4O.Cu/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2(3)4;1-2;/h1-16,25-26H,17-18H2;1H3,(H,3,4);2H,1H3;/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m1.../s1
InChIKeyXUONUSKHTFHREH-WDADVMPQSA-M
XLogP2.06
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.14
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate?
The IUPAC name of copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate (CID 139120908) is copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate.
What is the SMILES notation for copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate?
The canonical SMILES for copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate is C(\C1=N[C@@H](c2ccccc2)CO1)=c1\[n-]/c(=C\C2=N[C@@H](c3ccccc3)CO2)c2ccccc12.CC(=O)[O-].CO.[Cu+2].
What is the InChIKey of copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate?
The InChIKey is XUONUSKHTFHREH-WDADVMPQSA-M. The full InChI is InChI=1S/C28H22N3O2.C2H4O2.CH4O.Cu/c1-3-9-19(10-4-1)25-17-32-27(30-25)15-23-21-13-7-8-14-22(21)24(29-23)16-28-31-26(18-33-28)20-11-5-2-6-12-20;1-2(3)4;1-2;/h1-16,25-26H,17-18H2;1H3,(H,3,4);2H,1H3;/q-1;;;+2/p-1/b23-15-,24-16-;;;/t25-,26-;;;/m1.../s1.
What are the key properties of copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate?
copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate has a molecular weight of 587.14 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methanol;(4S)-4-phenyl-2-[(Z)-[(3Z)-3-[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-2-id-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole;acetate is sourced from PubChem (CID 139120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).