lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone

C21H27LiO2P+ — CID 18514482

IUPAClithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCOc1ccc(PC(=O)c2c(C)cc(C)cc2C)cc1.[Li+]
InChIInChI=1S/C21H27O2P.Li/c1-5-6-7-12-23-18-8-10-19(11-9-18)24-21(22)20-16(3)13-15(2)14-17(20)4;/h8-11,13-14,24H,5-7,12H2,1-4H3;/q;+1
InChIKeyLQPXANKAAWVNBI-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.33
Rot. Bonds8

About lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone

lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone (PubChem CID 18514482) has the molecular formula C21H27LiO2P+ and a molecular weight of 349.36 g/mol. Its IUPAC name is lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Namelithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
PubChem CID18514482
Molecular FormulaC21H27LiO2P+
Molecular Weight349.36 g/mol
Exact Mass349.19
IUPAC Namelithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCOc1ccc(PC(=O)c2c(C)cc(C)cc2C)cc1.[Li+]
InChIInChI=1S/C21H27O2P.Li/c1-5-6-7-12-23-18-8-10-19(11-9-18)24-21(22)20-16(3)13-15(2)14-17(20)4;/h8-11,13-14,24H,5-7,12H2,1-4H3;/q;+1
InChIKeyLQPXANKAAWVNBI-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173244584
lithium (4-hexoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18514332
lithium;(4-butoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone;hydride
CID 173245275
lithium;(4-butoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone;hydride
CID 173244822
lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 173244414
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
lithium;(2,6-dichlorophenyl)-(4-pentoxyphenyl)phosphanylmethanone;hydride
CID 173244543
lithium;(2-chloro-6-methylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173245206
(2,6-dimethylphenyl)-(4-propoxyphenyl)phosphanylmethanone
CID 18513885
lithium (4-butoxyphenyl)phosphanyl-(2,6-dichlorophenyl)methanone
CID 18514531
[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
CID 18513556
(2-chloro-6-methoxyphenyl)-(4-hexoxyphenyl)phosphanylmethanone
CID 70016712

Frequently Asked Questions

What is the IUPAC name of lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone (CID 18514482) is lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone is CCCCCOc1ccc(PC(=O)c2c(C)cc(C)cc2C)cc1.[Li+].
What is the InChIKey of lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone?
The InChIKey is LQPXANKAAWVNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2P.Li/c1-5-6-7-12-23-18-8-10-19(11-9-18)24-21(22)20-16(3)13-15(2)14-17(20)4;/h8-11,13-14,24H,5-7,12H2,1-4H3;/q;+1.
What are the key properties of lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone?
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone has a molecular weight of 349.36 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 18514482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).