(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate

C21H20F4O5 — CID 122500759

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
SMILESCCCOCC1COC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H20F4O5/c1-2-5-27-9-12-10-28-21(29-11-12)13-3-4-15(16(22)6-13)20(26)30-14-7-17(23)19(25)18(24)8-14/h3-4,6-8,12,21H,2,5,9-11H2,1H3
InChIKeyPRHCCVQJZPVZBP-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.55
Rot. Bonds7

About (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate

(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate (PubChem CID 122500759) has the molecular formula C21H20F4O5 and a molecular weight of 428.38 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
PubChem CID122500759
Molecular FormulaC21H20F4O5
Molecular Weight428.38 g/mol
Exact Mass428.12
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
SMILESCCCOCC1COC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H20F4O5/c1-2-5-27-9-12-10-28-21(29-11-12)13-3-4-15(16(22)6-13)20(26)30-14-7-17(23)19(25)18(24)8-14/h3-4,6-8,12,21H,2,5,9-11H2,1H3
InChIKeyPRHCCVQJZPVZBP-UHFFFAOYSA-N
XLogP4.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 925826
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CID 2628215
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CID 532480
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CID 733902
CID 733902
CID 68409467
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CID 2338770
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CID 895028
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CID 1589606
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CID 162647104
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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate (CID 122500759) is (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate is CCCOCC1COC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate?
The InChIKey is PRHCCVQJZPVZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O5/c1-2-5-27-9-12-10-28-21(29-11-12)13-3-4-15(16(22)6-13)20(26)30-14-7-17(23)19(25)18(24)8-14/h3-4,6-8,12,21H,2,5,9-11H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate has a molecular weight of 428.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate is sourced from PubChem (CID 122500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).