2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol

C34H54N2O5 — CID 11028199

IUPAC2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
SMILESCc1cc(CN2CCOCCOCCN(Cc3cc(C)c(O)c(C(C)(C)C)c3)CCOCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H54N2O5/c1-25-19-27(21-29(31(25)37)33(3,4)5)23-35-9-13-39-14-10-36(12-16-41-18-17-40-15-11-35)24-28-20-26(2)32(38)30(22-28)34(6,7)8/h19-22,37-38H,9-18,23-24H2,1-8H3
InChIKeyXPSYZZLXZNGTKF-UHFFFAOYSA-N
MW570.82 g/mol
LogP5.68
Rot. Bonds4

About 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol

2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol (PubChem CID 11028199) has the molecular formula C34H54N2O5 and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
PubChem CID11028199
Molecular FormulaC34H54N2O5
Molecular Weight570.82 g/mol
Exact Mass570.40
IUPAC Name2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
SMILESCc1cc(CN2CCOCCOCCN(Cc3cc(C)c(O)c(C(C)(C)C)c3)CCOCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H54N2O5/c1-25-19-27(21-29(31(25)37)33(3,4)5)23-35-9-13-39-14-10-36(12-16-41-18-17-40-15-11-35)24-28-20-26(2)32(38)30(22-28)34(6,7)8/h19-22,37-38H,9-18,23-24H2,1-8H3
InChIKeyXPSYZZLXZNGTKF-UHFFFAOYSA-N
XLogP5.68
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol 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-hydroxy-3-methyl-5-(morpholin-4-ylmethyl)benzaldehyde
CID 122631498
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
4-[(3,5-ditert-butylphenyl)methyl]morpholine
CID 59709271
2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
CID 88524964
4-[(4-bromo-3,5-dimethylphenyl)methyl]morpholine
CID 170919244
2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 137083028
4-[(2-tert-butyl-4-pyridinyl)methyl]morpholine
CID 58209224
2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 2837847
2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)phenol
CID 21053756
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
4-[(4-ethyl-3-methylphenyl)methyl]morpholine
CID 71052307
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol (CID 11028199) is 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol is Cc1cc(CN2CCOCCOCCN(Cc3cc(C)c(O)c(C(C)(C)C)c3)CCOCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol?
The InChIKey is XPSYZZLXZNGTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O5/c1-25-19-27(21-29(31(25)37)33(3,4)5)23-35-9-13-39-14-10-36(12-16-41-18-17-40-15-11-35)24-28-20-26(2)32(38)30(22-28)34(6,7)8/h19-22,37-38H,9-18,23-24H2,1-8H3.
What are the key properties of 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol?
2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol has a molecular weight of 570.82 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol is sourced from PubChem (CID 11028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).