2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol

C47H63NO5 — CID 139698054

IUPAC2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCCCCOc1ccccc1CC(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C47H63NO5/c1-14-15-24-53-39-19-17-16-18-32(39)27-42(48-30-33-25-31(2)26-38(43(33)49)46(9,10)11)47(50,36-28-34(44(3,4)5)20-22-40(36)51-12)37-29-35(45(6,7)8)21-23-41(37)52-13/h16-23,25-26,28-30,42,49-50H,14-15,24,27H2,1-13H3/b48-30+
InChIKeyZXBVVHZNSUSVPI-MUEODZSNSA-N
MW722.02 g/mol
LogP10.76
Rot. Bonds13

About 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol

2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol (PubChem CID 139698054) has the molecular formula C47H63NO5 and a molecular weight of 722.02 g/mol. Its IUPAC name is 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
PubChem CID139698054
Molecular FormulaC47H63NO5
Molecular Weight722.02 g/mol
Exact Mass721.47
IUPAC Name2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
SMILESCCCCOc1ccccc1CC(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C47H63NO5/c1-14-15-24-53-39-19-17-16-18-32(39)27-42(48-30-33-25-31(2)26-38(43(33)49)46(9,10)11)47(50,36-28-34(44(3,4)5)20-22-40(36)51-12)37-29-35(45(6,7)8)21-23-41(37)52-13/h16-23,25-26,28-30,42,49-50H,14-15,24,27H2,1-13H3/b48-30+
InChIKeyZXBVVHZNSUSVPI-MUEODZSNSA-N
XLogP10.76
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol with MolForge

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Launch Full Analysis

Related Compounds

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698056
2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698086
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
CID 139698035
2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(4-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698060
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
CID 139698094
2-[[(2R)-1,1-bis(5-tert-butyl-2-octoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
CID 139933303
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
CID 135455011
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol (CID 139698054) is 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol is CCCCOc1ccccc1CC(/N=C/c1cc(C)cc(C(C)(C)C)c1O)C(O)(c1cc(C(C)(C)C)ccc1OC)c1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
The InChIKey is ZXBVVHZNSUSVPI-MUEODZSNSA-N. The full InChI is InChI=1S/C47H63NO5/c1-14-15-24-53-39-19-17-16-18-32(39)27-42(48-30-33-25-31(2)26-38(43(33)49)46(9,10)11)47(50,36-28-34(44(3,4)5)20-22-40(36)51-12)37-29-35(45(6,7)8)21-23-41(37)52-13/h16-23,25-26,28-30,42,49-50H,14-15,24,27H2,1-13H3/b48-30+.
What are the key properties of 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol?
2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol has a molecular weight of 722.02 g/mol, XLogP of 10.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 139698054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).