[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone

C25H29F6O3P — CID 18515186

IUPAC[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
SMILESCC(C)CCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OCCC(C)C)c1
InChIInChI=1S/C25H29F6O3P/c1-15(2)10-12-33-17-8-9-21(20(14-17)34-13-11-16(3)4)35-23(32)22-18(24(26,27)28)6-5-7-19(22)25(29,30)31/h5-9,14-16,35H,10-13H2,1-4H3
InChIKeyVEGNHTRFYVPABF-UHFFFAOYSA-N
MW522.47 g/mol
LogP7.72
Rot. Bonds11

About [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone

[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone (PubChem CID 18515186) has the molecular formula C25H29F6O3P and a molecular weight of 522.47 g/mol. Its IUPAC name is [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
PubChem CID18515186
Molecular FormulaC25H29F6O3P
Molecular Weight522.47 g/mol
Exact Mass522.18
IUPAC Name[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
SMILESCC(C)CCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OCCC(C)C)c1
InChIInChI=1S/C25H29F6O3P/c1-15(2)10-12-33-17-8-9-21(20(14-17)34-13-11-16(3)4)35-23(32)22-18(24(26,27)28)6-5-7-19(22)25(29,30)31/h5-9,14-16,35H,10-13H2,1-4H3
InChIKeyVEGNHTRFYVPABF-UHFFFAOYSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;[2,6-bis(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)phosphanylmethanone;hydride
CID 173244361
lithium;[2,6-bis(trifluoromethyl)phenyl]-(2,4,6-tripropoxyphenyl)phosphanylmethanone;hydride
CID 173243882
[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone
CID 173244485
(2,6-dimethoxyphenyl)-(2,4-dipropoxyphenyl)phosphanylmethanone
CID 18514543
lithium;hydride;[2-methyl-4-(3-methylbutoxy)phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 173244960
lithium;[2,4-bis(2-methoxyethoxy)phenyl]phosphanyl-(2,6-dimethoxyphenyl)methanone;hydride
CID 173245168
(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone
CID 18513831
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173244777
(2,4-dihexoxyphenyl)phosphanyl-(2,6-dimethoxyphenyl)methanone
CID 18513985
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18515180
lithium [2,6-bis(trifluoromethyl)phenyl]-[2,4,6-tri(propan-2-yloxy)phenyl]phosphanylmethanone
CID 18514583
[2,4-bis(2-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 70015718

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone (CID 18515186) is [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone is CC(C)CCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(OCCC(C)C)c1.
What is the InChIKey of [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is VEGNHTRFYVPABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6O3P/c1-15(2)10-12-33-17-8-9-21(20(14-17)34-13-11-16(3)4)35-23(32)22-18(24(26,27)28)6-5-7-19(22)25(29,30)31/h5-9,14-16,35H,10-13H2,1-4H3.
What are the key properties of [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone?
[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 522.47 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18515186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).