4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile

C32H39N2O3P — CID 153457347

IUPAC4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile
SMILESCCCCN(OC(CC(C)(C)C#N)c1ccccc1)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C32H39N2O3P/c1-6-7-21-34(36-29(22-32(4,5)23-33)25-15-9-8-10-16-25)31(24(2)3)38(35)30-20-14-12-18-27(30)26-17-11-13-19-28(26)37-38/h8-20,24,29,31H,6-7,21-22H2,1-5H3
InChIKeyLYGYHNIKNLMWGE-UHFFFAOYSA-N
MW530.65 g/mol
LogP8.35
Rot. Bonds11

About 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile

4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile (PubChem CID 153457347) has the molecular formula C32H39N2O3P and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile
PubChem CID153457347
Molecular FormulaC32H39N2O3P
Molecular Weight530.65 g/mol
Exact Mass530.27
IUPAC Name4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile
SMILESCCCCN(OC(CC(C)(C)C#N)c1ccccc1)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C32H39N2O3P/c1-6-7-21-34(36-29(22-32(4,5)23-33)25-15-9-8-10-16-25)31(24(2)3)38(35)30-20-14-12-18-27(30)26-17-11-13-19-28(26)37-38/h8-20,24,29,31H,6-7,21-22H2,1-5H3
InChIKeyLYGYHNIKNLMWGE-UHFFFAOYSA-N
XLogP8.35
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile?
The IUPAC name of 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile (CID 153457347) is 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile.
What is the SMILES notation for 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile?
The canonical SMILES for 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile is CCCCN(OC(CC(C)(C)C#N)c1ccccc1)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile?
The InChIKey is LYGYHNIKNLMWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O3P/c1-6-7-21-34(36-29(22-32(4,5)23-33)25-15-9-8-10-16-25)31(24(2)3)38(35)30-20-14-12-18-27(30)26-17-11-13-19-28(26)37-38/h8-20,24,29,31H,6-7,21-22H2,1-5H3.
What are the key properties of 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile?
4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile has a molecular weight of 530.65 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile is sourced from PubChem (CID 153457347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).