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

C26H25F7O2 — CID 142813231

IUPAC1,1,1-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
InChIInChI=1S/C26H25F7O2/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/h5-13,16,34H,1,3,14-15H2,2,4H3/b21-7+
InChIKeyMGMKPQQXDTXOTF-QPSGOUHRSA-N
MW502.47 g/mol
LogP7.55
Rot. Bonds9

About 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

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 142813231) has the molecular formula C26H25F7O2 and a molecular weight of 502.47 g/mol. Its IUPAC name is 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 Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-[(3Z)-2-(trifluoromethyl)hexa-1,3,5-trien-3-yl]phenyl]methyl]pentan-2-ol
PubChem CID142813231
Molecular FormulaC26H25F7O2
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name1,1,1-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
InChIInChI=1S/C26H25F7O2/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/h5-13,16,34H,1,3,14-15H2,2,4H3/b21-7+
InChIKeyMGMKPQQXDTXOTF-QPSGOUHRSA-N
XLogP7.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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.
What is the InChIKey of 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 MGMKPQQXDTXOTF-QPSGOUHRSA-N. The full InChI is InChI=1S/C26H25F7O2/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/h5-13,16,34H,1,3,14-15H2,2,4H3/b21-7+.
What are the key properties of 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?
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 502.47 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142813231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).