diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate

C25H31FO5 — CID 139937367

IUPACdiethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
SMILESCCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)OCC
InChIInChI=1S/C25H31FO5/c1-3-29-24(27)23(25(28)30-4-2)9-7-5-6-8-19-12-16-22(17-13-19)31-18-20-10-14-21(26)15-11-20/h10-17,23H,3-9,18H2,1-2H3
InChIKeyJHQGLUJIBUMABX-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.25
Rot. Bonds13

About diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate

diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate (PubChem CID 139937367) has the molecular formula C25H31FO5 and a molecular weight of 430.52 g/mol. Its IUPAC name is diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
PubChem CID139937367
Molecular FormulaC25H31FO5
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Namediethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate
SMILESCCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)OCC
InChIInChI=1S/C25H31FO5/c1-3-29-24(27)23(25(28)30-4-2)9-7-5-6-8-19-12-16-22(17-13-19)31-18-20-10-14-21(26)15-11-20/h10-17,23H,3-9,18H2,1-2H3
InChIKeyJHQGLUJIBUMABX-UHFFFAOYSA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.25
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

ethyl 2-carbamoyl-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937361
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
CID 139937384
2-chloro-7-[4-[(4-fluorophenyl)methoxy]phenyl]heptanoic acid
CID 139937334
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate?
The IUPAC name of diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate (CID 139937367) is diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate?
The canonical SMILES for diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate is CCOC(=O)C(CCCCCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate?
The InChIKey is JHQGLUJIBUMABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO5/c1-3-29-24(27)23(25(28)30-4-2)9-7-5-6-8-19-12-16-22(17-13-19)31-18-20-10-14-21(26)15-11-20/h10-17,23H,3-9,18H2,1-2H3.
What are the key properties of diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate?
diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate has a molecular weight of 430.52 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]propanedioate is sourced from PubChem (CID 139937367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).