2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C27H30N3O7P — CID 11376119

IUPAC2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1nc(C)c(P2(=O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCNc1ccccc1
InChIInChI=1S/C27H30N3O7P/c1-18-23(26(31)35-14-13-28-21-10-6-5-7-11-21)24(20-9-8-12-22(15-20)30(32)33)25(19(2)29-18)38(34)36-16-27(3,4)17-37-38/h5-12,15,28H,13-14,16-17H2,1-4H3
InChIKeyNNRKDTKXYXBXQG-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.43
Rot. Bonds8

About 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 11376119) has the molecular formula C27H30N3O7P and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PubChem CID11376119
Molecular FormulaC27H30N3O7P
Molecular Weight539.53 g/mol
Exact Mass539.18
IUPAC Name2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1nc(C)c(P2(=O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCNc1ccccc1
InChIInChI=1S/C27H30N3O7P/c1-18-23(26(31)35-14-13-28-21-10-6-5-7-11-21)24(20-9-8-12-22(15-20)30(32)33)25(19(2)29-18)38(34)36-16-27(3,4)17-37-38/h5-12,15,28H,13-14,16-17H2,1-4H3
InChIKeyNNRKDTKXYXBXQG-UHFFFAOYSA-N
XLogP5.43
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 11376119) is 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is Cc1nc(C)c(P2(=O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCNc1ccccc1.
What is the InChIKey of 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is NNRKDTKXYXBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O7P/c1-18-23(26(31)35-14-13-28-21-10-6-5-7-11-21)24(20-9-8-12-22(15-20)30(32)33)25(19(2)29-18)38(34)36-16-27(3,4)17-37-38/h5-12,15,28H,13-14,16-17H2,1-4H3.
What are the key properties of 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 539.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 11376119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).