[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C27H35O5P — CID 59218791

IUPAC[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CCOC2CCCCO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H35O5P/c1-17-13-19(3)24(20(4)14-17)26(28)33(30,12-11-32-23-9-7-8-10-31-23)27(29)25-21(5)15-18(2)16-22(25)6/h13-16,23H,7-12H2,1-6H3
InChIKeyKQSHQDKAJFAQBC-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.42
Rot. Bonds8

About [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 59218791) has the molecular formula C27H35O5P and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID59218791
Molecular FormulaC27H35O5P
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CCOC2CCCCO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H35O5P/c1-17-13-19(3)24(20(4)14-17)26(28)33(30,12-11-32-23-9-7-8-10-31-23)27(29)25-21(5)15-18(2)16-22(25)6/h13-16,23H,7-12H2,1-6H3
InChIKeyKQSHQDKAJFAQBC-UHFFFAOYSA-N
XLogP6.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
CID 174400565
oxan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 62214214
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
1-(2-methoxy-4,6-dimethylphenyl)-2-(oxan-2-yl)ethanone
CID 106680079
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
CID 121355402
2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521276
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 59218791) is [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(CCOC2CCCCO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is KQSHQDKAJFAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35O5P/c1-17-13-19(3)24(20(4)14-17)26(28)33(30,12-11-32-23-9-7-8-10-31-23)27(29)25-21(5)15-18(2)16-22(25)6/h13-16,23H,7-12H2,1-6H3.
What are the key properties of [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 470.55 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 59218791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).