[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate

C25H31F2NO4 — CID 134486557

IUPAC[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C3CC(C)(C)N(OC)C(C)(C)C3)c(F)c2)c(F)c1
InChIInChI=1S/C25H31F2NO4/c1-7-31-17-8-11-20(22(27)12-17)23(29)32-18-9-10-19(21(26)13-18)16-14-24(2,3)28(30-6)25(4,5)15-16/h8-13,16H,7,14-15H2,1-6H3
InChIKeyCGSCGEUIYXPGGA-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.88
Rot. Bonds6

About [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate

[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate (PubChem CID 134486557) has the molecular formula C25H31F2NO4 and a molecular weight of 447.52 g/mol. Its IUPAC name is [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate
PubChem CID134486557
Molecular FormulaC25H31F2NO4
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C3CC(C)(C)N(OC)C(C)(C)C3)c(F)c2)c(F)c1
InChIInChI=1S/C25H31F2NO4/c1-7-31-17-8-11-20(22(27)12-17)23(29)32-18-9-10-19(21(26)13-18)16-14-24(2,3)28(30-6)25(4,5)15-16/h8-13,16H,7,14-15H2,1-6H3
InChIKeyCGSCGEUIYXPGGA-UHFFFAOYSA-N
XLogP5.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 77471046
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
1-[4-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]-2,3-difluorophenyl]ethanol
CID 70796406
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
3-(4-ethoxy-2-fluorophenyl)-6-methyl-3,4-dihydro-2H-pyran
CID 118586613
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate?
The IUPAC name of [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate (CID 134486557) is [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate.
What is the SMILES notation for [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate?
The canonical SMILES for [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate is CCOc1ccc(C(=O)Oc2ccc(C3CC(C)(C)N(OC)C(C)(C)C3)c(F)c2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate?
The InChIKey is CGSCGEUIYXPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO4/c1-7-31-17-8-11-20(22(27)12-17)23(29)32-18-9-10-19(21(26)13-18)16-14-24(2,3)28(30-6)25(4,5)15-16/h8-13,16H,7,14-15H2,1-6H3.
What are the key properties of [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate?
[3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate has a molecular weight of 447.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 134486557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).