4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate

C28H40O5P- — CID 141016809

IUPAC4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate
SMILESCC(C)CCOc1cc(OCCC(C)C)c(PC(=O)c2ccc([O-])cc2)c(OCCC(C)C)c1
InChIInChI=1S/C28H41O5P/c1-19(2)11-14-31-24-17-25(32-15-12-20(3)4)27(26(18-24)33-16-13-21(5)6)34-28(30)22-7-9-23(29)10-8-22/h7-10,17-21,29,34H,11-16H2,1-6H3/p-1
InChIKeyIOCSOZOBWYNWCI-UHFFFAOYSA-M
MW487.60 g/mol
LogP6.18
Rot. Bonds15

About 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate

4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate (PubChem CID 141016809) has the molecular formula C28H40O5P- and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate.

Molecular Properties

Compound Name4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate
PubChem CID141016809
Molecular FormulaC28H40O5P-
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate
SMILESCC(C)CCOc1cc(OCCC(C)C)c(PC(=O)c2ccc([O-])cc2)c(OCCC(C)C)c1
InChIInChI=1S/C28H41O5P/c1-19(2)11-14-31-24-17-25(32-15-12-20(3)4)27(26(18-24)33-16-13-21(5)6)34-28(30)22-7-9-23(29)10-8-22/h7-10,17-21,29,34H,11-16H2,1-6H3/p-1
InChIKeyIOCSOZOBWYNWCI-UHFFFAOYSA-M
XLogP6.18
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.18
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

CID 70016889
CID 70016889
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
lithium;(2,6-dimethylphenyl)-[2,4,6-tris(2-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173244643
[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
CID 18515186
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173245850
(2,4,6-tributoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514095
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
lithium;hydride;[2-methyl-4-(3-methylbutoxy)phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 173244960
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 6944071
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate?
The IUPAC name of 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate (CID 141016809) is 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate.
What is the SMILES notation for 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate?
The canonical SMILES for 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate is CC(C)CCOc1cc(OCCC(C)C)c(PC(=O)c2ccc([O-])cc2)c(OCCC(C)C)c1.
What is the InChIKey of 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate?
The InChIKey is IOCSOZOBWYNWCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41O5P/c1-19(2)11-14-31-24-17-25(32-15-12-20(3)4)27(26(18-24)33-16-13-21(5)6)34-28(30)22-7-9-23(29)10-8-22/h7-10,17-21,29,34H,11-16H2,1-6H3/p-1.
What are the key properties of 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate?
4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate has a molecular weight of 487.60 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,6-tris(3-methylbutoxy)phenyl]phosphanylcarbonylphenolate is sourced from PubChem (CID 141016809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).