3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate

C23H26F2O6 — CID 70876323

IUPAC3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H26F2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyRMLMIVHKXDZVRN-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.46
Rot. Bonds10

About 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate

3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate (PubChem CID 70876323) has the molecular formula C23H26F2O6 and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
PubChem CID70876323
Molecular FormulaC23H26F2O6
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H26F2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChIKeyRMLMIVHKXDZVRN-UHFFFAOYSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxopentyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78846639
2-(4-fluorophenoxy)-2-methylpropanehydrazide
CID 43236623
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78841391
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
(6-chloro-3-pyridinyl)methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78846147
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate
CID 24843427
[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67857363
N-ethyl-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86927380
(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78791173
3-(4-fluorophenoxy)propyl carbamate
CID 154235028

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate?
The IUPAC name of 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate (CID 70876323) is 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate?
The canonical SMILES for 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(F)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate?
The InChIKey is RMLMIVHKXDZVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3.
What are the key properties of 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate?
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate has a molecular weight of 436.45 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 70876323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).