(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol

C31H39NO4 — CID 34568197

IUPAC(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol
SMILESCOc1ccccc1[C@](O)(c1ccc(OCCC(C)C)cc1)[C@H](CN1CCOCC1)c1ccccc1
InChIInChI=1S/C31H39NO4/c1-24(2)17-20-36-27-15-13-26(14-16-27)31(33,28-11-7-8-12-30(28)34-3)29(25-9-5-4-6-10-25)23-32-18-21-35-22-19-32/h4-16,24,29,33H,17-23H2,1-3H3/t29-,31-/m1/s1
InChIKeyBELXYVCEEJINES-BVRKHOPBSA-N
MW489.66 g/mol
LogP5.47
Rot. Bonds11

About (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol

(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol (PubChem CID 34568197) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol
PubChem CID34568197
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol
SMILESCOc1ccccc1[C@](O)(c1ccc(OCCC(C)C)cc1)[C@H](CN1CCOCC1)c1ccccc1
InChIInChI=1S/C31H39NO4/c1-24(2)17-20-36-27-15-13-26(14-16-27)31(33,28-11-7-8-12-30(28)34-3)29(25-9-5-4-6-10-25)23-32-18-21-35-22-19-32/h4-16,24,29,33H,17-23H2,1-3H3/t29-,31-/m1/s1
InChIKeyBELXYVCEEJINES-BVRKHOPBSA-N
XLogP5.47
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol
CID 23605680
(1S,2R)-1-(2-methoxyphenyl)-1-(4-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol
CID 28949408
4-[1-hydroxy-1-(2-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropyl]phenol
CID 45106438
1-(4-fluorophenyl)-1-(2-methoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol;hydrochloride
CID 146052061
(1R,2S)-2-(4-chlorophenyl)-1-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 29184655
2-(4-chlorophenyl)-1-(4-ethylphenyl)-1-(2-methoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 23606863
(2S,3R)-3-(4-methoxyphenyl)-6-methyl-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 28949400
3-morpholin-4-yl-1,1,2-triphenylpropan-1-ol
CID 6620503
(1S,2R)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 28952661
(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
(1S,2S)-1-(4-methylphenyl)-3-morpholin-4-yl-1,2-diphenylpropan-1-ol
CID 28949289
(2S,3R)-4-morpholin-4-yl-2-(4-pentoxyphenyl)-3-phenylbutan-2-ol
CID 26873941

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol (CID 34568197) is (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol is COc1ccccc1[C@](O)(c1ccc(OCCC(C)C)cc1)[C@H](CN1CCOCC1)c1ccccc1.
What is the InChIKey of (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol?
The InChIKey is BELXYVCEEJINES-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H39NO4/c1-24(2)17-20-36-27-15-13-26(14-16-27)31(33,28-11-7-8-12-30(28)34-3)29(25-9-5-4-6-10-25)23-32-18-21-35-22-19-32/h4-16,24,29,33H,17-23H2,1-3H3/t29-,31-/m1/s1.
What are the key properties of (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol?
(1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol has a molecular weight of 489.66 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2-methoxyphenyl)-1-[4-(3-methylbutoxy)phenyl]-3-morpholin-4-yl-2-phenylpropan-1-ol is sourced from PubChem (CID 34568197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).