alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate

C32H31AlF2O7 — CID 173457066

IUPACalumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate
SMILESCCc1cc(CC(=O)OOOC(=O)Cc2cc(CC)cc(Oc3ccccc3)c2F)c(F)c(Oc2ccccc2)c1.[AlH3]
InChIInChI=1S/C32H28F2O7.Al.3H/c1-3-21-15-23(31(33)27(17-21)37-25-11-7-5-8-12-25)19-29(35)39-41-40-30(36)20-24-16-22(4-2)18-28(32(24)34)38-26-13-9-6-10-14-26;;;;/h5-18H,3-4,19-20H2,1-2H3;;;;
InChIKeyRAFUYROHFHFPMJ-UHFFFAOYSA-N
MW592.57 g/mol
LogP6.21
Rot. Bonds12

About alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate

alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate (PubChem CID 173457066) has the molecular formula C32H31AlF2O7 and a molecular weight of 592.57 g/mol. Its IUPAC name is alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate.

Molecular Properties

Compound Namealumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate
PubChem CID173457066
Molecular FormulaC32H31AlF2O7
Molecular Weight592.57 g/mol
Exact Mass592.19
IUPAC Namealumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate
SMILESCCc1cc(CC(=O)OOOC(=O)Cc2cc(CC)cc(Oc3ccccc3)c2F)c(F)c(Oc2ccccc2)c1.[AlH3]
InChIInChI=1S/C32H28F2O7.Al.3H/c1-3-21-15-23(31(33)27(17-21)37-25-11-7-5-8-12-25)19-29(35)39-41-40-30(36)20-24-16-22(4-2)18-28(32(24)34)38-26-13-9-6-10-14-26;;;;/h5-18H,3-4,19-20H2,1-2H3;;;;
InChIKeyRAFUYROHFHFPMJ-UHFFFAOYSA-N
XLogP6.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 88829366
CID 88829366
[2-(2-chloro-3-phenoxyphenyl)acetyl]oxy 2-(2-chloro-3-phenoxyphenyl)ethaneperoxoate
CID 88828193
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
3-ethyl-5-phenoxybenzaldehyde
CID 141489736
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
4-phenoxyphenol;propanoic acid
CID 67658817
2-(2-fluoro-5-phenyl-3-phenylmethoxyphenyl)acetic acid
CID 174526081
calcium;hydride;phenoxybenzene;propanoic acid;dihydrate
CID 173246790

Frequently Asked Questions

What is the IUPAC name of alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate?
The IUPAC name of alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate (CID 173457066) is alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate.
What is the SMILES notation for alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate?
The canonical SMILES for alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate is CCc1cc(CC(=O)OOOC(=O)Cc2cc(CC)cc(Oc3ccccc3)c2F)c(F)c(Oc2ccccc2)c1.[AlH3].
What is the InChIKey of alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate?
The InChIKey is RAFUYROHFHFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2O7.Al.3H/c1-3-21-15-23(31(33)27(17-21)37-25-11-7-5-8-12-25)19-29(35)39-41-40-30(36)20-24-16-22(4-2)18-28(32(24)34)38-26-13-9-6-10-14-26;;;;/h5-18H,3-4,19-20H2,1-2H3;;;;.
What are the key properties of alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate?
alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate has a molecular weight of 592.57 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate is sourced from PubChem (CID 173457066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).