butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate

C35H51N2O6P — CID 146515623

IUPACbutyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate
SMILESCCCCOC(=O)C(CC(C)(C)ON(CCO)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21)C(C)(C)C(C)(C)C#N
InChIInChI=1S/C35H51N2O6P/c1-10-11-22-41-32(39)28(35(8,9)33(4,5)24-36)23-34(6,7)43-37(20-21-38)31(25(2)3)44(40)30-19-15-13-17-27(30)26-16-12-14-18-29(26)42-44/h12-19,25,28,31,38H,10-11,20-23H2,1-9H3
InChIKeyCTPQSQIXSPLLBK-UHFFFAOYSA-N
MW626.78 g/mol
LogP7.56
Rot. Bonds15

About butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate

butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate (PubChem CID 146515623) has the molecular formula C35H51N2O6P and a molecular weight of 626.78 g/mol. Its IUPAC name is butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate.

Molecular Properties

Compound Namebutyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate
PubChem CID146515623
Molecular FormulaC35H51N2O6P
Molecular Weight626.78 g/mol
Exact Mass626.35
IUPAC Namebutyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate
SMILESCCCCOC(=O)C(CC(C)(C)ON(CCO)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21)C(C)(C)C(C)(C)C#N
InChIInChI=1S/C35H51N2O6P/c1-10-11-22-41-32(39)28(35(8,9)33(4,5)24-36)23-34(6,7)43-37(20-21-38)31(25(2)3)44(40)30-19-15-13-17-27(30)26-16-12-14-18-29(26)42-44/h12-19,25,28,31,38H,10-11,20-23H2,1-9H3
InChIKeyCTPQSQIXSPLLBK-UHFFFAOYSA-N
XLogP7.56
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate with MolForge

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Related Compounds

4-[butyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2,2-dimethyl-4-phenylbutanenitrile
CID 153457347
N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
CID 146515346
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777
butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
CID 21365046
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
CID 130251886
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960
furan-2-yl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 14686894
2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde
CID 163491986
butyl 2-cyanobenzoate
CID 67812258
4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
CID 118406269

Frequently Asked Questions

What is the IUPAC name of butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate?
The IUPAC name of butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate (CID 146515623) is butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate.
What is the SMILES notation for butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate?
The canonical SMILES for butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate is CCCCOC(=O)C(CC(C)(C)ON(CCO)C(C(C)C)P1(=O)Oc2ccccc2-c2ccccc21)C(C)(C)C(C)(C)C#N.
What is the InChIKey of butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate?
The InChIKey is CTPQSQIXSPLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N2O6P/c1-10-11-22-41-32(39)28(35(8,9)33(4,5)24-36)23-34(6,7)43-37(20-21-38)31(25(2)3)44(40)30-19-15-13-17-27(30)26-16-12-14-18-29(26)42-44/h12-19,25,28,31,38H,10-11,20-23H2,1-9H3.
What are the key properties of butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate?
butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate has a molecular weight of 626.78 g/mol, XLogP of 7.56, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-cyano-2-[2-[2-hydroxyethyl-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]amino]oxy-2-methylpropyl]-3,3,4-trimethylpentanoate is sourced from PubChem (CID 146515623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).