2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol

C46H68FNO4 — CID 139933303

IUPAC2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCCCCCC)[C@@H](C)/N=C\c1cccc(F)c1O
InChIInChI=1S/C46H68FNO4/c1-10-12-14-16-18-20-29-51-41-27-25-36(44(4,5)6)31-38(41)46(50,34(3)48-33-35-23-22-24-40(47)43(35)49)39-32-37(45(7,8)9)26-28-42(39)52-30-21-19-17-15-13-11-2/h22-28,31-34,49-50H,10-21,29-30H2,1-9H3/b48-33-/t34-/m1/s1
InChIKeyPXRBLINLPJECJI-BYIHMUODSA-N
MW718.05 g/mol
LogP12.35
Rot. Bonds21

About 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol

2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol (PubChem CID 139933303) has the molecular formula C46H68FNO4 and a molecular weight of 718.05 g/mol. Its IUPAC name is 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
PubChem CID139933303
Molecular FormulaC46H68FNO4
Molecular Weight718.05 g/mol
Exact Mass717.51
IUPAC Name2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCCCCCC)[C@@H](C)/N=C\c1cccc(F)c1O
InChIInChI=1S/C46H68FNO4/c1-10-12-14-16-18-20-29-51-41-27-25-36(44(4,5)6)31-38(41)46(50,34(3)48-33-35-23-22-24-40(47)43(35)49)39-32-37(45(7,8)9)26-28-42(39)52-30-21-19-17-15-13-11-2/h22-28,31-34,49-50H,10-21,29-30H2,1-9H3/b48-33-/t34-/m1/s1
InChIKeyPXRBLINLPJECJI-BYIHMUODSA-N
XLogP12.35
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.05
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol 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-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698054
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
(NE)-N-[(5-chloro-2-hexoxyphenyl)methylidene]hydroxylamine
CID 42184829
1-dodecoxy-2,3-difluorobenzene
CID 15854521
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
CID 54508553
2-bromo-6-[[1-hydroxy-1,1-bis(2-methoxyphenyl)propan-2-yl]iminomethyl]phenol
CID 140610701
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
CID 136722731
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The IUPAC name of 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol (CID 139933303) is 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol.
What is the SMILES notation for 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The canonical SMILES for 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol is CCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCCCCCC)[C@@H](C)/N=C\c1cccc(F)c1O.
What is the InChIKey of 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The InChIKey is PXRBLINLPJECJI-BYIHMUODSA-N. The full InChI is InChI=1S/C46H68FNO4/c1-10-12-14-16-18-20-29-51-41-27-25-36(44(4,5)6)31-38(41)46(50,34(3)48-33-35-23-22-24-40(47)43(35)49)39-32-37(45(7,8)9)26-28-42(39)52-30-21-19-17-15-13-11-2/h22-28,31-34,49-50H,10-21,29-30H2,1-9H3/b48-33-/t34-/m1/s1.
What are the key properties of 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol has a molecular weight of 718.05 g/mol, XLogP of 12.35, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol is sourced from PubChem (CID 139933303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).