2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol

C27H39NO4 — CID 1112677

IUPAC2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol
SMILESCOc1cccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)c1OC
InChIInChI=1S/C27H39NO4/c1-26(2,3)20-16-18(17-21(24(20)29)27(4,5)6)23(28-12-14-32-15-13-28)19-10-9-11-22(30-7)25(19)31-8/h9-11,16-17,23,29H,12-15H2,1-8H3/t23-/m1/s1
InChIKeyLYGZCJMJAKLHKI-HSZRJFAPSA-N
MW441.61 g/mol
LogP5.43
Rot. Bonds5

About 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol

2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol (PubChem CID 1112677) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol
PubChem CID1112677
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol
SMILESCOc1cccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)c1OC
InChIInChI=1S/C27H39NO4/c1-26(2,3)20-16-18(17-21(24(20)29)27(4,5)6)23(28-12-14-32-15-13-28)19-10-9-11-22(30-7)25(19)31-8/h9-11,16-17,23,29H,12-15H2,1-8H3/t23-/m1/s1
InChIKeyLYGZCJMJAKLHKI-HSZRJFAPSA-N
XLogP5.43
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-ditert-butyl-4-[(3-hydroxyphenyl)-morpholin-4-ylmethyl]phenol
CID 4114801
4,5-dimethoxy-2-[morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 4001213
4,5-dimethoxy-2-[(S)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 7033134
2-[(S)-(2,3-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-5-methoxynaphthalen-1-ol
CID 29105173
5-methoxy-2-[(S)-(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]naphthalen-1-ol
CID 29105469
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
1-[(2,3-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3922190
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 3765219
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
N-[2-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]furan-2-carboxamide
CID 92500957
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol (CID 1112677) is 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol is COc1cccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)c1OC.
What is the InChIKey of 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol?
The InChIKey is LYGZCJMJAKLHKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39NO4/c1-26(2,3)20-16-18(17-21(24(20)29)27(4,5)6)23(28-12-14-32-15-13-28)19-10-9-11-22(30-7)25(19)31-8/h9-11,16-17,23,29H,12-15H2,1-8H3/t23-/m1/s1.
What are the key properties of 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol?
2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol has a molecular weight of 441.61 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol is sourced from PubChem (CID 1112677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).