[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone

C36H37O7P — CID 90252962

IUPAC[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1cc(C)c(C(=O)P(=O)(OCC(O)COc2ccc(C(=O)c3ccccc3)cc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H37O7P/c1-22-16-24(3)32(25(4)17-22)35(39)44(41,36(40)33-26(5)18-23(2)19-27(33)6)43-21-30(37)20-42-31-14-12-29(13-15-31)34(38)28-10-8-7-9-11-28/h7-19,30,37H,20-21H2,1-6H3
InChIKeyUAHIHDGMAYOTIB-UHFFFAOYSA-N
MW612.66 g/mol
LogP7.48
Rot. Bonds12

About [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 90252962) has the molecular formula C36H37O7P and a molecular weight of 612.66 g/mol. Its IUPAC name is [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID90252962
Molecular FormulaC36H37O7P
Molecular Weight612.66 g/mol
Exact Mass612.23
IUPAC Name[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1cc(C)c(C(=O)P(=O)(OCC(O)COc2ccc(C(=O)c3ccccc3)cc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H37O7P/c1-22-16-24(3)32(25(4)17-22)35(39)44(41,36(40)33-26(5)18-23(2)19-27(33)6)43-21-30(37)20-42-31-14-12-29(13-15-31)34(38)28-10-8-7-9-11-28/h7-19,30,37H,20-21H2,1-6H3
InChIKeyUAHIHDGMAYOTIB-UHFFFAOYSA-N
XLogP7.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
CID 158757358
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
diphenylphosphoryl(phenyl)methanone;2-hydroxy-2-phenyl-1-(2,4,6-trimethylphenyl)ethanone
CID 175015018
[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091493
[4-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091494
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
1-phenoxy-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 62714978
[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 90240840
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534

Frequently Asked Questions

What is the IUPAC name of [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 90252962) is [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone is Cc1cc(C)c(C(=O)P(=O)(OCC(O)COc2ccc(C(=O)c3ccccc3)cc2)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is UAHIHDGMAYOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37O7P/c1-22-16-24(3)32(25(4)17-22)35(39)44(41,36(40)33-26(5)18-23(2)19-27(33)6)43-21-30(37)20-42-31-14-12-29(13-15-31)34(38)28-10-8-7-9-11-28/h7-19,30,37H,20-21H2,1-6H3.
What are the key properties of [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 612.66 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bis(2,4,6-trimethylbenzoyl)phosphoryloxy-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 90252962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).