ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol

C28H31F7O2 — CID 142813230

IUPACethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
SMILESC=C/C=C(\C(=C)C(F)(F)F)c1cccc(CC(O)(CC(C)c2cc(F)ccc2OC)C(F)(F)F)c1.CC
InChIInChI=1S/C26H25F7O2.C2H6/c1-5-7-21(17(3)25(28,29)30)19-9-6-8-18(12-19)15-24(34,26(31,32)33)14-16(2)22-13-20(27)10-11-23(22)35-4;1-2/h5-13,16,34H,1,3,14-15H2,2,4H3;1-2H3/b21-7+;
InChIKeyVGWXRALTWKJROO-RTXBPYFBSA-N
MW532.54 g/mol
LogP8.58
Rot. Bonds9

About ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol

ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol (PubChem CID 142813230) has the molecular formula C28H31F7O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
PubChem CID142813230
Molecular FormulaC28H31F7O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Nameethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
SMILESC=C/C=C(\C(=C)C(F)(F)F)c1cccc(CC(O)(CC(C)c2cc(F)ccc2OC)C(F)(F)F)c1.CC
InChIInChI=1S/C26H25F7O2.C2H6/c1-5-7-21(17(3)25(28,29)30)19-9-6-8-18(12-19)15-24(34,26(31,32)33)14-16(2)22-13-20(27)10-11-23(22)35-4;1-2/h5-13,16,34H,1,3,14-15H2,2,4H3;1-2H3/b21-7+;
InChIKeyVGWXRALTWKJROO-RTXBPYFBSA-N
XLogP8.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
CID 142813231
2-[(3,4-difluorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)pentan-2-ol;ethane
CID 142813218
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937
ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol
CID 142813253
[3-[(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)hept-1-enyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;ethane
CID 143024381
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-N-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide
CID 151912354
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol
CID 150789384
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol?
The IUPAC name of ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol (CID 142813230) is ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol.
What is the SMILES notation for ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol?
The canonical SMILES for ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol is C=C/C=C(\C(=C)C(F)(F)F)c1cccc(CC(O)(CC(C)c2cc(F)ccc2OC)C(F)(F)F)c1.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol?
The InChIKey is VGWXRALTWKJROO-RTXBPYFBSA-N. The full InChI is InChI=1S/C26H25F7O2.C2H6/c1-5-7-21(17(3)25(28,29)30)19-9-6-8-18(12-19)15-24(34,26(31,32)33)14-16(2)22-13-20(27)10-11-23(22)35-4;1-2/h5-13,16,34H,1,3,14-15H2,2,4H3;1-2H3/b21-7+;.
What are the key properties of ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol?
ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol has a molecular weight of 532.54 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol is sourced from PubChem (CID 142813230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).