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

C42H45BF2O4 — CID 21015888

IUPAC4-[4-[4-[(2,4-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)c2ccc(F)cc2F)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H45BF2O4/c1-5-30(34-9-18-38(47)19-10-34)26-29(4)33-11-20-39(21-12-33)48-43(41-24-15-36(44)27-42(41)45)49-40-22-13-35(14-23-40)31(6-2)25-28(3)32-7-16-37(46)17-8-32/h7-24,27-31,46-47H,5-6,25-26H2,1-4H3
InChIKeyDLRDDEQVDTUVQM-UHFFFAOYSA-N
MW662.63 g/mol
LogP10.60
Rot. Bonds15

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

4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol (PubChem CID 21015888) has the molecular formula C42H45BF2O4 and a molecular weight of 662.63 g/mol. Its IUPAC name is 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol
PubChem CID21015888
Molecular FormulaC42H45BF2O4
Molecular Weight662.63 g/mol
Exact Mass662.34
IUPAC Name4-[4-[4-[(2,4-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)c2ccc(F)cc2F)cc1)c1ccc(O)cc1
InChIInChI=1S/C42H45BF2O4/c1-5-30(34-9-18-38(47)19-10-34)26-29(4)33-11-20-39(21-12-33)48-43(41-24-15-36(44)27-42(41)45)49-40-22-13-35(14-23-40)31(6-2)25-28(3)32-7-16-37(46)17-8-32/h7-24,27-31,46-47H,5-6,25-26H2,1-4H3
InChIKeyDLRDDEQVDTUVQM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The IUPAC name of 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol (CID 21015888) is 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol.
What is the SMILES notation for 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The canonical SMILES for 4-[4-[4-[(2,4-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)c2ccc(F)cc2F)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
The InChIKey is DLRDDEQVDTUVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BF2O4/c1-5-30(34-9-18-38(47)19-10-34)26-29(4)33-11-20-39(21-12-33)48-43(41-24-15-36(44)27-42(41)45)49-40-22-13-35(14-23-40)31(6-2)25-28(3)32-7-16-37(46)17-8-32/h7-24,27-31,46-47H,5-6,25-26H2,1-4H3.
What are the key properties of 4-[4-[4-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol?
4-[4-[4-[(2,4-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-[(2,4-difluorophenyl)-[4-[4-(4-hydroxyphenyl)hexan-2-yl]phenoxy]boranyl]oxyphenyl]hexan-2-yl]phenol is sourced from PubChem (CID 21015888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).