5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol

C25H32F2O2 — CID 135198153

IUPAC5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol
SMILESCC(C)(C)c1cc(CC(C)(C)c2ccc(F)c(O)c2)c(F)c(OCCC2CC2)c1
InChIInChI=1S/C25H32F2O2/c1-24(2,3)19-12-17(23(27)22(14-19)29-11-10-16-6-7-16)15-25(4,5)18-8-9-20(26)21(28)13-18/h8-9,12-14,16,28H,6-7,10-11,15H2,1-5H3
InChIKeyGMTWQYMSCQFHGL-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.67
Rot. Bonds7

About 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol

5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol (PubChem CID 135198153) has the molecular formula C25H32F2O2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol
PubChem CID135198153
Molecular FormulaC25H32F2O2
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol
SMILESCC(C)(C)c1cc(CC(C)(C)c2ccc(F)c(O)c2)c(F)c(OCCC2CC2)c1
InChIInChI=1S/C25H32F2O2/c1-24(2,3)19-12-17(23(27)22(14-19)29-11-10-16-6-7-16)15-25(4,5)18-8-9-20(26)21(28)13-18/h8-9,12-14,16,28H,6-7,10-11,15H2,1-5H3
InChIKeyGMTWQYMSCQFHGL-UHFFFAOYSA-N
XLogP6.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(E)-6-(5-tert-butyl-2-fluorophenoxy)-2-methylhex-4-en-2-yl]-2-fluorophenol
CID 139460565
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4-[2-(2-fluoro-5-methylphenoxy)ethyl]piperidine
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CID 146353183
potassium [3-(2-cyclopropylethoxy)-4-fluorophenyl]-trifluoroboranuide
CID 114675089
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
1-[2-(2-cyclopropylethoxy)-5-fluoro-4-methylphenyl]-N-methylethanamine
CID 106202269
5-chloro-2-(2-cyclopropylethoxy)benzenesulfonyl fluoride
CID 165460566
2-(2-cyclopropylethoxy)-5-fluorobenzenecarbothioamide
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2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol?
The IUPAC name of 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol (CID 135198153) is 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol.
What is the SMILES notation for 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol?
The canonical SMILES for 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol is CC(C)(C)c1cc(CC(C)(C)c2ccc(F)c(O)c2)c(F)c(OCCC2CC2)c1.
What is the InChIKey of 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol?
The InChIKey is GMTWQYMSCQFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O2/c1-24(2,3)19-12-17(23(27)22(14-19)29-11-10-16-6-7-16)15-25(4,5)18-8-9-20(26)21(28)13-18/h8-9,12-14,16,28H,6-7,10-11,15H2,1-5H3.
What are the key properties of 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol?
5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol has a molecular weight of 402.53 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-tert-butyl-3-(2-cyclopropylethoxy)-2-fluorophenyl]-2-methylpropan-2-yl]-2-fluorophenol is sourced from PubChem (CID 135198153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).