lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)

C57H42LaN3O18 — CID 11983133

IUPAClanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.[La+3]
InChIInChI=1S/3C19H15NO6.La/c3*1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23;/h3*2-9,15,22H,10H2,1H3;/q;;;+3/p-3
InChIKeyYPWDJFFWWOSLDN-UHFFFAOYSA-K
MW1195.87 g/mol
LogP8.66
Rot. Bonds15

About lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)

lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate) (PubChem CID 11983133) has the molecular formula C57H42LaN3O18 and a molecular weight of 1195.87 g/mol. Its IUPAC name is lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate).

Molecular Properties

Compound Namelanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
PubChem CID11983133
Molecular FormulaC57H42LaN3O18
Molecular Weight1195.87 g/mol
Exact Mass1195.15
IUPAC Namelanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.[La+3]
InChIInChI=1S/3C19H15NO6.La/c3*1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23;/h3*2-9,15,22H,10H2,1H3;/q;;;+3/p-3
InChIKeyYPWDJFFWWOSLDN-UHFFFAOYSA-K
XLogP8.66
TPSA340.44 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.87
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
CID 23708495
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
CID 6962153
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 3-[1-(4-hydroxyphenyl)-3-oxobutyl]-4-oxochromen-2-olate
CID 23701280
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
CID 87764260
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130

Frequently Asked Questions

What is the IUPAC name of lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)?
The IUPAC name of lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate) (CID 11983133) is lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate).
What is the SMILES notation for lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)?
The canonical SMILES for lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate) is CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O.[La+3].
What is the InChIKey of lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)?
The InChIKey is YPWDJFFWWOSLDN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C19H15NO6.La/c3*1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23;/h3*2-9,15,22H,10H2,1H3;/q;;;+3/p-3.
What are the key properties of lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)?
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate) has a molecular weight of 1195.87 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate) is sourced from PubChem (CID 11983133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).