4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol

C42H45BF2O4 — CID 21015890

IUPAC4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol
SMILESCCC(CC(C)c1ccc(OB(Oc2ccc(C(CC)CC(C)c3ccc(O)cc3)cc2)c2cc(F)cc(F)c2)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H45BF2O4/c1-5-30(34-9-17-40(47)18-10-34)24-29(4)33-11-19-41(20-12-33)48-43(36-25-37(44)27-38(45)26-36)49-42-21-13-35(14-22-42)31(6-2)23-28(3)32-7-15-39(46)16-8-32/h7-22,25-31,46-47H,5-6,23-24H2,1-4H3
InChIKeyRMFRZXAGANEYRS-UHFFFAOYSA-N
MW662.63 g/mol
LogP10.60
Rot. Bonds15

About 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol

4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol (PubChem CID 21015890) has the molecular formula C42H45BF2O4 and a molecular weight of 662.63 g/mol. Its IUPAC name is 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol
PubChem CID21015890
Molecular FormulaC42H45BF2O4
Molecular Weight662.63 g/mol
Exact Mass662.34
IUPAC Name4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol
SMILESCCC(CC(C)c1ccc(OB(Oc2ccc(C(CC)CC(C)c3ccc(O)cc3)cc2)c2cc(F)cc(F)c2)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H45BF2O4/c1-5-30(34-9-17-40(47)18-10-34)24-29(4)33-11-19-41(20-12-33)48-43(36-25-37(44)27-38(45)26-36)49-42-21-13-35(14-22-42)31(6-2)23-28(3)32-7-15-39(46)16-8-32/h7-22,25-31,46-47H,5-6,23-24H2,1-4H3
InChIKeyRMFRZXAGANEYRS-UHFFFAOYSA-N
XLogP10.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The IUPAC name of 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol (CID 21015890) is 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol.
What is the SMILES notation for 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The canonical SMILES for 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol is CCC(CC(C)c1ccc(OB(Oc2ccc(C(CC)CC(C)c3ccc(O)cc3)cc2)c2cc(F)cc(F)c2)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The InChIKey is RMFRZXAGANEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BF2O4/c1-5-30(34-9-17-40(47)18-10-34)24-29(4)33-11-19-41(20-12-33)48-43(36-25-37(44)27-38(45)26-36)49-42-21-13-35(14-22-42)31(6-2)23-28(3)32-7-15-39(46)16-8-32/h7-22,25-31,46-47H,5-6,23-24H2,1-4H3.
What are the key properties of 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol has a molecular weight of 662.63 g/mol, XLogP of 10.60, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3,5-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol is sourced from PubChem (CID 21015890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).