[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone

C23H23F6O6P — CID 22183706

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
SMILESCOc1cc(OC)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C23H23F6O6P/c1-12(2)11-36(32,21(31)19-16(34-4)9-13(33-3)10-17(19)35-5)20(30)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-10,12H,11H2,1-5H3
InChIKeyBUVPJWFVTLCPNZ-UHFFFAOYSA-N
MW540.39 g/mol
LogP6.75
Rot. Bonds9

About [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone

[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone (PubChem CID 22183706) has the molecular formula C23H23F6O6P and a molecular weight of 540.39 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
PubChem CID22183706
Molecular FormulaC23H23F6O6P
Molecular Weight540.39 g/mol
Exact Mass540.11
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
SMILESCOc1cc(OC)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C23H23F6O6P/c1-12(2)11-36(32,21(31)19-16(34-4)9-13(33-3)10-17(19)35-5)20(30)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-10,12H,11H2,1-5H3
InChIKeyBUVPJWFVTLCPNZ-UHFFFAOYSA-N
XLogP6.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone (CID 22183706) is [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone is COc1cc(OC)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OC)c1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
The InChIKey is BUVPJWFVTLCPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6O6P/c1-12(2)11-36(32,21(31)19-16(34-4)9-13(33-3)10-17(19)35-5)20(30)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-10,12H,11H2,1-5H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone has a molecular weight of 540.39 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone is sourced from PubChem (CID 22183706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).