2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

C46H43NO3 — CID 122555172

IUPAC2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCOCCN(Cc1cccc(C2(C)c3ccccc3-c3ccccc32)c1O)Cc1cc(C)cc(C2(C)c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C46H43NO3/c1-30-26-32(44(49)42(27-30)46(3)39-21-11-7-17-35(39)36-18-8-12-22-40(36)46)29-47(24-25-50-4)28-31-14-13-23-41(43(31)48)45(2)37-19-9-5-15-33(37)34-16-6-10-20-38(34)45/h5-23,26-27,48-49H,24-25,28-29H2,1-4H3
InChIKeyJZRNIQFDPQIYCY-UHFFFAOYSA-N
MW657.85 g/mol
LogP9.72
Rot. Bonds9

About 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (PubChem CID 122555172) has the molecular formula C46H43NO3 and a molecular weight of 657.85 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.

Molecular Properties

Compound Name2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
PubChem CID122555172
Molecular FormulaC46H43NO3
Molecular Weight657.85 g/mol
Exact Mass657.32
IUPAC Name2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCOCCN(Cc1cccc(C2(C)c3ccccc3-c3ccccc32)c1O)Cc1cc(C)cc(C2(C)c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C46H43NO3/c1-30-26-32(44(49)42(27-30)46(3)39-21-11-7-17-35(39)36-18-8-12-22-40(36)46)29-47(24-25-50-4)28-31-14-13-23-41(43(31)48)45(2)37-19-9-5-15-33(37)34-16-6-10-20-38(34)45/h5-23,26-27,48-49H,24-25,28-29H2,1-4H3
InChIKeyJZRNIQFDPQIYCY-UHFFFAOYSA-N
XLogP9.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The IUPAC name of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (CID 122555172) is 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.
What is the SMILES notation for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The canonical SMILES for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is COCCN(Cc1cccc(C2(C)c3ccccc3-c3ccccc32)c1O)Cc1cc(C)cc(C2(C)c3ccccc3-c3ccccc32)c1O.
What is the InChIKey of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The InChIKey is JZRNIQFDPQIYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43NO3/c1-30-26-32(44(49)42(27-30)46(3)39-21-11-7-17-35(39)36-18-8-12-22-40(36)46)29-47(24-25-50-4)28-31-14-13-23-41(43(31)48)45(2)37-19-9-5-15-33(37)34-16-6-10-20-38(34)45/h5-23,26-27,48-49H,24-25,28-29H2,1-4H3.
What are the key properties of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol has a molecular weight of 657.85 g/mol, XLogP of 9.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is sourced from PubChem (CID 122555172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).