(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol

C30H45NO3 — CID 98214159

IUPAC(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
SMILESCCCCCCC[C@@](O)(c1ccc(OCCCC)cc1)[C@@H](CN1CCOCC1)c1ccccc1
InChIInChI=1S/C30H45NO3/c1-3-5-7-8-12-19-30(32,27-15-17-28(18-16-27)34-22-6-4-2)29(26-13-10-9-11-14-26)25-31-20-23-33-24-21-31/h9-11,13-18,29,32H,3-8,12,19-25H2,1-2H3/t29-,30+/m0/s1
InChIKeyODJUKBIHLUMBFK-XZWHSSHBSA-N
MW467.69 g/mol
LogP6.53
Rot. Bonds15

About (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol

(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol (PubChem CID 98214159) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol.

Molecular Properties

Compound Name(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
PubChem CID98214159
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
SMILESCCCCCCC[C@@](O)(c1ccc(OCCCC)cc1)[C@@H](CN1CCOCC1)c1ccccc1
InChIInChI=1S/C30H45NO3/c1-3-5-7-8-12-19-30(32,27-15-17-28(18-16-27)34-22-6-4-2)29(26-13-10-9-11-14-26)25-31-20-23-33-24-21-31/h9-11,13-18,29,32H,3-8,12,19-25H2,1-2H3/t29-,30+/m0/s1
InChIKeyODJUKBIHLUMBFK-XZWHSSHBSA-N
XLogP6.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
(2R,3R)-3-(4-methoxyphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol
CID 28949139
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
CID 45128060
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol;hydrochloride
CID 45128058
(2S,3R)-4-morpholin-4-yl-2-(4-pentoxyphenyl)-3-phenylbutan-2-ol
CID 26873941
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
(2S,3S)-4-morpholin-4-yl-2-(4-pentoxyphenyl)-3-phenylbutan-2-ol
CID 26873947
(2S,3S)-3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 28949496
(2R,3S)-2-(4-chlorophenyl)-3-(4-ethoxyphenyl)-1-morpholin-4-ylheptan-3-ol
CID 28952674
(2R,3R)-3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 28949473
(2R,3R)-3-(4-methoxyphenyl)-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 28949321
(2R,3S)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643792

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol?
The IUPAC name of (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol (CID 98214159) is (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol.
What is the SMILES notation for (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol?
The canonical SMILES for (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol is CCCCCCC[C@@](O)(c1ccc(OCCCC)cc1)[C@@H](CN1CCOCC1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol?
The InChIKey is ODJUKBIHLUMBFK-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H45NO3/c1-3-5-7-8-12-19-30(32,27-15-17-28(18-16-27)34-22-6-4-2)29(26-13-10-9-11-14-26)25-31-20-23-33-24-21-31/h9-11,13-18,29,32H,3-8,12,19-25H2,1-2H3/t29-,30+/m0/s1.
What are the key properties of (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol?
(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol has a molecular weight of 467.69 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol is sourced from PubChem (CID 98214159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).