disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate

C23H26NNa2O9P — CID 163303559

IUPACdisodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C23H28NO9P.2Na/c1-6-23(5,34(30,31)32)13-22(3,4)21(27)33-18-12-16(11-17(20(18)26)24(28)29)19(25)15-9-7-14(2)8-10-15;;/h7-12,26H,6,13H2,1-5H3,(H2,30,31,32);;/q;2*+1/p-2
InChIKeyVZVBZMZLEUHQPL-UHFFFAOYSA-L
MW537.41 g/mol
LogP-2.75
Rot. Bonds9

About disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate

disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate (PubChem CID 163303559) has the molecular formula C23H26NNa2O9P and a molecular weight of 537.41 g/mol. Its IUPAC name is disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate.

Molecular Properties

Compound Namedisodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate
PubChem CID163303559
Molecular FormulaC23H26NNa2O9P
Molecular Weight537.41 g/mol
Exact Mass537.11
IUPAC Namedisodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C23H28NO9P.2Na/c1-6-23(5,34(30,31)32)13-22(3,4)21(27)33-18-12-16(11-17(20(18)26)24(28)29)19(25)15-9-7-14(2)8-10-15;;/h7-12,26H,6,13H2,1-5H3,(H2,30,31,32);;/q;2*+1/p-2
InChIKeyVZVBZMZLEUHQPL-UHFFFAOYSA-L
XLogP-2.75
TPSA169.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate?
The IUPAC name of disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate (CID 163303559) is disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate.
What is the SMILES notation for disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate?
The canonical SMILES for disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate is CCC(C)(CC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate?
The InChIKey is VZVBZMZLEUHQPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H28NO9P.2Na/c1-6-23(5,34(30,31)32)13-22(3,4)21(27)33-18-12-16(11-17(20(18)26)24(28)29)19(25)15-9-7-14(2)8-10-15;;/h7-12,26H,6,13H2,1-5H3,(H2,30,31,32);;/q;2*+1/p-2.
What are the key properties of disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate?
disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate has a molecular weight of 537.41 g/mol, XLogP of -2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate is sourced from PubChem (CID 163303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).