3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate

C24H31O4P — CID 151707072

IUPAC3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
SMILESCc1cc(C)c(C(=O)P(=O)(CCC(=O)OCCC(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31O4P/c1-17(2)11-13-28-22(25)12-14-29(27,21-9-7-6-8-10-21)24(26)23-19(4)15-18(3)16-20(23)5/h6-10,15-17H,11-14H2,1-5H3
InChIKeyRFUMRXQCTGUSRV-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.42
Rot. Bonds9

About 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate

3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate (PubChem CID 151707072) has the molecular formula C24H31O4P and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
PubChem CID151707072
Molecular FormulaC24H31O4P
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
SMILESCc1cc(C)c(C(=O)P(=O)(CCC(=O)OCCC(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31O4P/c1-17(2)11-13-28-22(25)12-14-29(27,21-9-7-6-8-10-21)24(26)23-19(4)15-18(3)16-20(23)5/h6-10,15-17H,11-14H2,1-5H3
InChIKeyRFUMRXQCTGUSRV-UHFFFAOYSA-N
XLogP5.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.42
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

3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
CID 151452968
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
CID 172747267
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 118231427
[[[chloromethyl(dimethyl)silyl]oxy-dimethylsilyl]methyl-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;ethene
CID 159449240
3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521280
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
3-methylbutyl 2-phenylacetate
CID 7600
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
CID 157152357
CID 157152357

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate?
The IUPAC name of 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate (CID 151707072) is 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate.
What is the SMILES notation for 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate?
The canonical SMILES for 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate is Cc1cc(C)c(C(=O)P(=O)(CCC(=O)OCCC(C)C)c2ccccc2)c(C)c1.
What is the InChIKey of 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate?
The InChIKey is RFUMRXQCTGUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O4P/c1-17(2)11-13-28-22(25)12-14-29(27,21-9-7-6-8-10-21)24(26)23-19(4)15-18(3)16-20(23)5/h6-10,15-17H,11-14H2,1-5H3.
What are the key properties of 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate?
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate has a molecular weight of 414.48 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate is sourced from PubChem (CID 151707072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).