3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate

C31H35O5P — CID 140521280

IUPAC3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCc2ccccc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C31H35O5P/c1-20-15-22(3)28(23(4)16-20)30(33)37(35,31(34)29-24(5)17-21(2)18-25(29)6)19-27(32)36-14-10-13-26-11-8-7-9-12-26/h7-9,11-12,15-18H,10,13-14,19H2,1-6H3
InChIKeyXTWOFNDGJONVRY-UHFFFAOYSA-N
MW518.59 g/mol
LogP7.06
Rot. Bonds10

About 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate

3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate (PubChem CID 140521280) has the molecular formula C31H35O5P and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate.

Molecular Properties

Compound Name3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
PubChem CID140521280
Molecular FormulaC31H35O5P
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCc2ccccc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C31H35O5P/c1-20-15-22(3)28(23(4)16-20)30(33)37(35,31(34)29-24(5)17-21(2)18-25(29)6)19-27(32)36-14-10-13-26-11-8-7-9-12-26/h7-9,11-12,15-18H,10,13-14,19H2,1-6H3
InChIKeyXTWOFNDGJONVRY-UHFFFAOYSA-N
XLogP7.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521276
bis(3-phenylpropyl) hexanedioate
CID 59854363
ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
CID 66884379
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
CID 66883972
bis(3-phenylpropyl) decanedioate
CID 91710064
benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
CID 151111199
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 118231427

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The IUPAC name of 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate (CID 140521280) is 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate.
What is the SMILES notation for 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The canonical SMILES for 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate is Cc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCc2ccccc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The InChIKey is XTWOFNDGJONVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O5P/c1-20-15-22(3)28(23(4)16-20)30(33)37(35,31(34)29-24(5)17-21(2)18-25(29)6)19-27(32)36-14-10-13-26-11-8-7-9-12-26/h7-9,11-12,15-18H,10,13-14,19H2,1-6H3.
What are the key properties of 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate has a molecular weight of 518.59 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate is sourced from PubChem (CID 140521280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).