diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate

C18H25FO5 — CID 5011278

IUPACdiethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
SMILESCCOC(=O)C(CCCCCOc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C18H25FO5/c1-3-22-17(20)16(18(21)23-4-2)8-6-5-7-13-24-15-11-9-14(19)10-12-15/h9-12,16H,3-8,13H2,1-2H3
InChIKeyBXIQGBFARXZDCQ-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.51
Rot. Bonds11

About diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate

diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate (PubChem CID 5011278) has the molecular formula C18H25FO5 and a molecular weight of 340.39 g/mol. Its IUPAC name is diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
PubChem CID5011278
Molecular FormulaC18H25FO5
Molecular Weight340.39 g/mol
Exact Mass340.17
IUPAC Namediethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
SMILESCCOC(=O)C(CCCCCOc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C18H25FO5/c1-3-22-17(20)16(18(21)23-4-2)8-6-5-7-13-24-15-11-9-14(19)10-12-15/h9-12,16H,3-8,13H2,1-2H3
InChIKeyBXIQGBFARXZDCQ-UHFFFAOYSA-N
XLogP3.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
CID 139937367
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937361
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
CID 57046467
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
4-[6-[4-(3-propoxypropoxy)phenoxy]hexyl]heptane-3,5-dione
CID 21429322
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
CID 19878707
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate?
The IUPAC name of diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate (CID 5011278) is diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate?
The canonical SMILES for diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate is CCOC(=O)C(CCCCCOc1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate?
The InChIKey is BXIQGBFARXZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO5/c1-3-22-17(20)16(18(21)23-4-2)8-6-5-7-13-24-15-11-9-14(19)10-12-15/h9-12,16H,3-8,13H2,1-2H3.
What are the key properties of diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate?
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate has a molecular weight of 340.39 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate is sourced from PubChem (CID 5011278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).