3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate

C27H37O4P — CID 151452968

IUPAC3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(CCC(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C27H37O4P/c1-19(2)13-15-31-24(28)14-16-32(30,23-11-9-8-10-12-23)26(29)25-20(3)17-22(18-21(25)4)27(5,6)7/h8-12,17-19H,13-16H2,1-7H3
InChIKeyPGWIJKQMGOCQQV-UHFFFAOYSA-N
MW456.56 g/mol
LogP6.41
Rot. Bonds9

About 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate

3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate (PubChem CID 151452968) has the molecular formula C27H37O4P and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
PubChem CID151452968
Molecular FormulaC27H37O4P
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(CCC(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C27H37O4P/c1-19(2)13-15-31-24(28)14-16-32(30,23-11-9-8-10-12-23)26(29)25-20(3)17-22(18-21(25)4)27(5,6)7/h8-12,17-19H,13-16H2,1-7H3
InChIKeyPGWIJKQMGOCQQV-UHFFFAOYSA-N
XLogP6.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 56.41
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-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
CID 18513883
(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
CID 18514166
propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
CID 172747267
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
3-O-[[4-[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)ethoxy]-4-oxobutanoyl]oxymethyl] 1-O-[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)ethyl] 2-methylpropanedioate
CID 155602665
3-methylbutyl 2-phenylacetate
CID 7600
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
2-phenylethyl 4-methylpentanoate
CID 69256004
(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
CID 70014948
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate?
The IUPAC name of 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate (CID 151452968) is 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate.
What is the SMILES notation for 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate?
The canonical SMILES for 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate is Cc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(CCC(=O)OCCC(C)C)c1ccccc1.
What is the InChIKey of 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate?
The InChIKey is PGWIJKQMGOCQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37O4P/c1-19(2)13-15-31-24(28)14-16-32(30,23-11-9-8-10-12-23)26(29)25-20(3)17-22(18-21(25)4)27(5,6)7/h8-12,17-19H,13-16H2,1-7H3.
What are the key properties of 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate?
3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate has a molecular weight of 456.56 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate is sourced from PubChem (CID 151452968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).