[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C27H37O7P — CID 90240840

IUPAC[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(OCCOCCOCC(C)O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H37O7P/c1-17-12-19(3)24(20(4)13-17)26(29)35(31,34-11-10-32-8-9-33-16-23(7)28)27(30)25-21(5)14-18(2)15-22(25)6/h12-15,23,28H,8-11,16H2,1-7H3
InChIKeyKAPYJDOOLHLPIP-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.23
Rot. Bonds13

About [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 90240840) has the molecular formula C27H37O7P and a molecular weight of 504.56 g/mol. Its IUPAC name is [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID90240840
Molecular FormulaC27H37O7P
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Name[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(OCCOCCOCC(C)O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H37O7P/c1-17-12-19(3)24(20(4)13-17)26(29)35(31,34-11-10-32-8-9-33-16-23(7)28)27(30)25-21(5)14-18(2)15-22(25)6/h12-15,23,28H,8-11,16H2,1-7H3
InChIKeyKAPYJDOOLHLPIP-UHFFFAOYSA-N
XLogP5.23
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 90240840) is [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(OCCOCCOCC(C)O)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is KAPYJDOOLHLPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37O7P/c1-17-12-19(3)24(20(4)13-17)26(29)35(31,34-11-10-32-8-9-33-16-23(7)28)27(30)25-21(5)14-18(2)15-22(25)6/h12-15,23,28H,8-11,16H2,1-7H3.
What are the key properties of [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 504.56 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-hydroxypropoxy)ethoxy]ethoxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 90240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).