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

C22H22F4O4 — CID 122500536

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
SMILESCCCOCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H22F4O4/c1-2-7-28-11-13-3-6-20(29-12-13)14-4-5-16(17(23)8-14)22(27)30-15-9-18(24)21(26)19(25)10-15/h4-5,8-10,13,20H,2-3,6-7,11-12H2,1H3
InChIKeyMAYFPCSMTMECEZ-UHFFFAOYSA-N
MW426.41 g/mol
LogP5.36
Rot. Bonds7

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

(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate (PubChem CID 122500536) has the molecular formula C22H22F4O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
PubChem CID122500536
Molecular FormulaC22H22F4O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
SMILESCCCOCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H22F4O4/c1-2-7-28-11-13-3-6-20(29-12-13)14-4-5-16(17(23)8-14)22(27)30-15-9-18(24)21(26)19(25)10-15/h4-5,8-10,13,20H,2-3,6-7,11-12H2,1H3
InChIKeyMAYFPCSMTMECEZ-UHFFFAOYSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
CID 122500759
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 122500556
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
[4-[2,3-difluoro-4-[4-(1-hydroxybutyl)phenyl]phenyl]phenyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964272
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
CID 88964238
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
[3,5-difluoro-4-(1,2,3,3,3-pentafluoroprop-1-enoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 170842251
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate (CID 122500536) is (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate is CCCOCC1CCC(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)oxan-2-yl]benzoate?
The InChIKey is MAYFPCSMTMECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4O4/c1-2-7-28-11-13-3-6-20(29-12-13)14-4-5-16(17(23)8-14)22(27)30-15-9-18(24)21(26)19(25)10-15/h4-5,8-10,13,20H,2-3,6-7,11-12H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate has a molecular weight of 426.41 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate is sourced from PubChem (CID 122500536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).