5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene

C26H29FO — CID 14515043

IUPAC5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C26H29FO/c1-18(2)23-15-21(26(3,4)5)16-24(20-11-13-22(27)14-12-20)25(23)28-17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3
InChIKeySTCQIFYOPRQHBX-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.49
Rot. Bonds5

About 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene

5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene (PubChem CID 14515043) has the molecular formula C26H29FO and a molecular weight of 376.52 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Name5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
PubChem CID14515043
Molecular FormulaC26H29FO
Molecular Weight376.52 g/mol
Exact Mass376.22
IUPAC Name5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C26H29FO/c1-18(2)23-15-21(26(3,4)5)16-24(20-11-13-22(27)14-12-20)25(23)28-17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3
InChIKeySTCQIFYOPRQHBX-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
CID 23352397
1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
CID 72705207
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
CID 20749767
4-tert-butyl-2-[3-[5-tert-butyl-3-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)-2-hydroxyphenyl]butan-2-yl]-6-(2-ethoxy-5-fluoro-3-propan-2-ylphenyl)phenol;hafnium;phenylmethanone
CID 153304777
7-fluoro-4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylnaphthalene
CID 71425194
(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
CID 102157119
1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene
CID 176962807
1-(2-phenylmethoxy-3-propan-2-ylphenyl)ethanol
CID 170547313
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
6-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylmethoxy-1H-pyridin-2-one
CID 67708906
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene?
The IUPAC name of 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene (CID 14515043) is 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene.
What is the SMILES notation for 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene?
The canonical SMILES for 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene is CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OCc1ccccc1.
What is the InChIKey of 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene?
The InChIKey is STCQIFYOPRQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO/c1-18(2)23-15-21(26(3,4)5)16-24(20-11-13-22(27)14-12-20)25(23)28-17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3.
What are the key properties of 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene?
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene has a molecular weight of 376.52 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 14515043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).