ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate

C22H26NO3P — CID 57337338

IUPACethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
SMILESCCOC(=O)C(C#N)C(C)(C)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H26NO3P/c1-6-26-21(24)20(15-23)22(4,5)27(25,18-11-7-16(2)8-12-18)19-13-9-17(3)10-14-19/h7-14,20H,6H2,1-5H3
InChIKeyAOVAYZGOEKCLMR-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.10
Rot. Bonds6

About ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate

ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate (PubChem CID 57337338) has the molecular formula C22H26NO3P and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
PubChem CID57337338
Molecular FormulaC22H26NO3P
Molecular Weight383.43 g/mol
Exact Mass383.17
IUPAC Nameethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
SMILESCCOC(=O)C(C#N)C(C)(C)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H26NO3P/c1-6-26-21(24)20(15-23)22(4,5)27(25,18-11-7-16(2)8-12-18)19-13-9-17(3)10-14-19/h7-14,20H,6H2,1-5H3
InChIKeyAOVAYZGOEKCLMR-UHFFFAOYSA-N
XLogP4.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile
CID 57337340
ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-3,3-dimethylpent-4-ynoate
CID 14985551
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
CID 154169016
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-cyano-3-methoxy-3-(2-methoxyphenoxy)-3-phenylpropanoate
CID 56998715
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
ethyl 2-cyano-4-ethyl-3-oxohexanoate
CID 91117110
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate?
The IUPAC name of ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate (CID 57337338) is ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate.
What is the SMILES notation for ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate?
The canonical SMILES for ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate is CCOC(=O)C(C#N)C(C)(C)P(=O)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate?
The InChIKey is AOVAYZGOEKCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO3P/c1-6-26-21(24)20(15-23)22(4,5)27(25,18-11-7-16(2)8-12-18)19-13-9-17(3)10-14-19/h7-14,20H,6H2,1-5H3.
What are the key properties of ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate?
ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate has a molecular weight of 383.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate is sourced from PubChem (CID 57337338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).