[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone

C23H27O3P — CID 59218771

IUPAC[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(CC2CO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H27O3P/c1-13-7-15(3)20(16(4)8-13)22(24)27(12-19-11-26-19)23(25)21-17(5)9-14(2)10-18(21)6/h7-10,19H,11-12H2,1-6H3
InChIKeyDNHDIUGQFMKPLG-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.40
Rot. Bonds6

About [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone

[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 59218771) has the molecular formula C23H27O3P and a molecular weight of 382.44 g/mol. Its IUPAC name is [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
PubChem CID59218771
Molecular FormulaC23H27O3P
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(CC2CO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H27O3P/c1-13-7-15(3)20(16(4)8-13)22(24)27(12-19-11-26-19)23(25)21-17(5)9-14(2)10-18(21)6/h7-10,19H,11-12H2,1-6H3
InChIKeyDNHDIUGQFMKPLG-UHFFFAOYSA-N
XLogP5.40
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone (CID 59218771) is [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(CC2CO2)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is DNHDIUGQFMKPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O3P/c1-13-7-15(3)20(16(4)8-13)22(24)27(12-19-11-26-19)23(25)21-17(5)9-14(2)10-18(21)6/h7-10,19H,11-12H2,1-6H3.
What are the key properties of [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 382.44 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 59218771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).