[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol

C33H32F3NO3 — CID 172756235

IUPAC[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol
SMILESCC(C(=NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)C(C)c1ccc(CO)cc1)c1ccc(CO)cc1
InChIInChI=1S/C33H32F3NO3/c1-22(27-13-8-24(19-38)9-14-27)32(23(2)28-15-10-25(20-39)11-16-28)37-40-21-26-12-17-30(29-6-4-3-5-7-29)31(18-26)33(34,35)36/h3-18,22-23,38-39H,19-21H2,1-2H3
InChIKeyLBEPVTUGVHKXIM-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.84
Rot. Bonds10

About [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol

[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol (PubChem CID 172756235) has the molecular formula C33H32F3NO3 and a molecular weight of 547.62 g/mol. Its IUPAC name is [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol
PubChem CID172756235
Molecular FormulaC33H32F3NO3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Name[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol
SMILESCC(C(=NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)C(C)c1ccc(CO)cc1)c1ccc(CO)cc1
InChIInChI=1S/C33H32F3NO3/c1-22(27-13-8-24(19-38)9-14-27)32(23(2)28-15-10-25(20-39)11-16-28)37-40-21-26-12-17-30(29-6-4-3-5-7-29)31(18-26)33(34,35)36/h3-18,22-23,38-39H,19-21H2,1-2H3
InChIKeyLBEPVTUGVHKXIM-UHFFFAOYSA-N
XLogP7.84
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol?
The IUPAC name of [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol (CID 172756235) is [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol?
The canonical SMILES for [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol is CC(C(=NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)C(C)c1ccc(CO)cc1)c1ccc(CO)cc1.
What is the InChIKey of [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol?
The InChIKey is LBEPVTUGVHKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO3/c1-22(27-13-8-24(19-38)9-14-27)32(23(2)28-15-10-25(20-39)11-16-28)37-40-21-26-12-17-30(29-6-4-3-5-7-29)31(18-26)33(34,35)36/h3-18,22-23,38-39H,19-21H2,1-2H3.
What are the key properties of [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol?
[4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol has a molecular weight of 547.62 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(hydroxymethyl)phenyl]-3-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]pentan-2-yl]phenyl]methanol is sourced from PubChem (CID 172756235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).