[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium

C23H20F6O5P+ — CID 173194985

IUPAC[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)[P+](=O)C1(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCCC1
InChIInChI=1S/C23H20F6O5P/c1-33-15-9-6-10-16(34-2)18(15)20(31)35(32)21(11-3-4-12-21)19(30)17-13(22(24,25)26)7-5-8-14(17)23(27,28)29/h5-10H,3-4,11-12H2,1-2H3/q+1
InChIKeyOKYLARLDJQVVTI-UHFFFAOYSA-N
MW521.37 g/mol
LogP6.90
Rot. Bonds7

About [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium

[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium (PubChem CID 173194985) has the molecular formula C23H20F6O5P+ and a molecular weight of 521.37 g/mol. Its IUPAC name is [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium.

Molecular Properties

Compound Name[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium
PubChem CID173194985
Molecular FormulaC23H20F6O5P+
Molecular Weight521.37 g/mol
Exact Mass521.09
IUPAC Name[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium
SMILESCOc1cccc(OC)c1C(=O)[P+](=O)C1(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCCC1
InChIInChI=1S/C23H20F6O5P/c1-33-15-9-6-10-16(34-2)18(15)20(31)35(32)21(11-3-4-12-21)19(30)17-13(22(24,25)26)7-5-8-14(17)23(27,28)29/h5-10H,3-4,11-12H2,1-2H3/q+1
InChIKeyOKYLARLDJQVVTI-UHFFFAOYSA-N
XLogP6.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dichlorobenzoyl)cyclohexyl]-(2,6-dimethoxybenzoyl)-oxophosphanium
CID 173195007
(2,6-dimethoxybenzoyl)-[1-(2,4-dimethoxybenzoyl)cyclohexyl]-oxophosphanium
CID 173194952
[1-(2,6-diethoxybenzoyl)cyclohexyl]-oxo-(2,4,6-trimethoxybenzoyl)phosphanium
CID 173194926
butan-2-yl-[1-(2,6-dimethoxybenzoyl)cyclopentyl]-oxophosphanium
CID 173194976
1-[2-methoxy-6-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117369605
(2,6-dimethoxyphenyl)-(1-ethylcyclopentyl)methanone
CID 115813399
(1-methoxycyclopentyl)-[2-(trifluoromethyl)phenyl]methanone
CID 113432684
[2,6-bis(trifluoromethyl)phenyl]-[2-methylpropyl-(2,4,6-trimethoxybenzoyl)phosphoryl]methanone
CID 22183706
lithium;[2,6-bis(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)phosphanylmethanone;hydride
CID 173244361
1-[2-(1,1-difluoroethyl)-6-methoxyphenyl]cyclopentan-1-amine
CID 117391217
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
(1-aminocyclopropyl)-(2,6-dimethoxyphenyl)methanone
CID 116811529

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium?
The IUPAC name of [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium (CID 173194985) is [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium.
What is the SMILES notation for [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium?
The canonical SMILES for [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium is COc1cccc(OC)c1C(=O)[P+](=O)C1(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)CCCC1.
What is the InChIKey of [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium?
The InChIKey is OKYLARLDJQVVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O5P/c1-33-15-9-6-10-16(34-2)18(15)20(31)35(32)21(11-3-4-12-21)19(30)17-13(22(24,25)26)7-5-8-14(17)23(27,28)29/h5-10H,3-4,11-12H2,1-2H3/q+1.
What are the key properties of [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium?
[1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium has a molecular weight of 521.37 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-bis(trifluoromethyl)benzoyl]cyclopentyl]-(2,6-dimethoxybenzoyl)-oxophosphanium is sourced from PubChem (CID 173194985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).