(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol

C52H36F26O4 — CID 134992477

IUPAC(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc12)c1ccccc1
InChIInChI=1S/C52H36F26O4/c53-41(54,43(57,58)45(61,62)47(65,66)49(69,70)51(73,74)75)21-19-27-12-16-33-32(23-27)15-18-37(81-25-35(79)30-7-3-1-4-8-30)39(33)40-34-24-28(11-13-29(34)14-17-38(40)82-26-36(80)31-9-5-2-6-10-31)20-22-42(55,56)44(59,60)46(63,64)48(67,68)50(71,72)52(76,77)78/h1-18,23-24,35-36,79-80H,19-22,25-26H2/t35-,36-/m1/s1
InChIKeyRATLXVUFLXTXPS-LQFQNGICSA-N
MW1218.80 g/mol
LogP17.23
Rot. Bonds23

About (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol

(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol (PubChem CID 134992477) has the molecular formula C52H36F26O4 and a molecular weight of 1218.80 g/mol. Its IUPAC name is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol
PubChem CID134992477
Molecular FormulaC52H36F26O4
Molecular Weight1218.80 g/mol
Exact Mass1218.22
IUPAC Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc12)c1ccccc1
InChIInChI=1S/C52H36F26O4/c53-41(54,43(57,58)45(61,62)47(65,66)49(69,70)51(73,74)75)21-19-27-12-16-33-32(23-27)15-18-37(81-25-35(79)30-7-3-1-4-8-30)39(33)40-34-24-28(11-13-29(34)14-17-38(40)82-26-36(80)31-9-5-2-6-10-31)20-22-42(55,56)44(59,60)46(63,64)48(67,68)50(71,72)52(76,77)78/h1-18,23-24,35-36,79-80H,19-22,25-26H2/t35-,36-/m1/s1
InChIKeyRATLXVUFLXTXPS-LQFQNGICSA-N
XLogP17.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.80
LogP ≤ 517.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-Ethoxy-benzyl)-naphthalen-1-ol
CID 15617864
(7'R,8'S,7"R,8"S)-erythro-strebluslignanol G
CID 71580864
Pusilatin B
CID 10033490
2-[1-[2-(2-Hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 316690
2-(4-Benzyloxy-benzyl)-naphthalen-1-ol
CID 15617841
(3S,4R)-3-benzyl-7-[2-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 44295418
4-{3-[7-(1-Methoxy-ethyl)-5-phenyl-naphthalen-2-yloxymethyl]-phenyl}-tetrahydro-pyran-4-ol
CID 44351588
4-{3-[7-(1-Hydroxy-ethyl)-5-phenyl-naphthalen-2-yloxymethyl]-phenyl}-tetrahydro-pyran-4-ol
CID 44351594
4-[3-(7-Hydroxymethyl-5-phenyl-naphthalen-2-yloxymethyl)-phenyl]-tetrahydro-pyran-4-ol
CID 44351623
Dicadalenol
CID 10252903
2-Methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propan-1-ol
CID 68295900
{2-[(3-Fluorobenzyl)oxy]-1-naphthyl}methanol
CID 896118

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol?
The IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol (CID 134992477) is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol.
What is the SMILES notation for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol?
The canonical SMILES for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol is O[C@H](COc1ccc2cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc12)c1ccccc1.
What is the InChIKey of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol?
The InChIKey is RATLXVUFLXTXPS-LQFQNGICSA-N. The full InChI is InChI=1S/C52H36F26O4/c53-41(54,43(57,58)45(61,62)47(65,66)49(69,70)51(73,74)75)21-19-27-12-16-33-32(23-27)15-18-37(81-25-35(79)30-7-3-1-4-8-30)39(33)40-34-24-28(11-13-29(34)14-17-38(40)82-26-36(80)31-9-5-2-6-10-31)20-22-42(55,56)44(59,60)46(63,64)48(67,68)50(71,72)52(76,77)78/h1-18,23-24,35-36,79-80H,19-22,25-26H2/t35-,36-/m1/s1.
What are the key properties of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol?
(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol has a molecular weight of 1218.80 g/mol, XLogP of 17.23, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-1-yl]-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)naphthalen-2-yl]oxy-1-phenylethanol is sourced from PubChem (CID 134992477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).