(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol

C23H29BrClNO2 — CID 28952833

IUPAC(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol
SMILESCCCC[C@@](O)(c1ccc(Br)cc1)[C@H](CN1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29BrClNO2/c1-2-3-12-23(27,19-6-8-20(24)9-7-19)22(17-26-13-15-28-16-14-26)18-4-10-21(25)11-5-18/h4-11,22,27H,2-3,12-17H2,1H3/t22-,23-/m1/s1
InChIKeyFJFFNZMHLHLIQU-DHIUTWEWSA-N
MW466.85 g/mol
LogP5.60
Rot. Bonds8

About (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol

(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol (PubChem CID 28952833) has the molecular formula C23H29BrClNO2 and a molecular weight of 466.85 g/mol. Its IUPAC name is (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol.

Molecular Properties

Compound Name(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol
PubChem CID28952833
Molecular FormulaC23H29BrClNO2
Molecular Weight466.85 g/mol
Exact Mass465.11
IUPAC Name(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol
SMILESCCCC[C@@](O)(c1ccc(Br)cc1)[C@H](CN1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29BrClNO2/c1-2-3-12-23(27,19-6-8-20(24)9-7-19)22(17-26-13-15-28-16-14-26)18-4-10-21(25)11-5-18/h4-11,22,27H,2-3,12-17H2,1H3/t22-,23-/m1/s1
InChIKeyFJFFNZMHLHLIQU-DHIUTWEWSA-N
XLogP5.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(4-chlorophenyl)-3-(4-ethoxyphenyl)-1-morpholin-4-ylheptan-3-ol
CID 28952674
(2R,3R)-2-(4-chlorophenyl)-3-(4-ethylphenyl)-1-morpholin-4-ylhexan-3-ol
CID 29184797
(2S,3S)-3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylheptan-3-ol
CID 28949496
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-morpholin-4-ylpentan-3-ol;hydrochloride
CID 146051994
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
CID 45128060
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1-morpholin-4-ylhexan-3-ol
CID 23606587
(2R,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
CID 98214159
(2R,3R)-3-(4-methoxyphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol
CID 28949139
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol;hydrochloride
CID 45128058
(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
(2R,3R)-3-(4-chlorophenyl)-2-(4-ethoxyphenyl)-4-morpholin-4-yl-1-phenylbutan-2-ol
CID 28952686
(2R,3R)-3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 28949473

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol?
The IUPAC name of (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol (CID 28952833) is (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol.
What is the SMILES notation for (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol?
The canonical SMILES for (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol is CCCC[C@@](O)(c1ccc(Br)cc1)[C@H](CN1CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol?
The InChIKey is FJFFNZMHLHLIQU-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H29BrClNO2/c1-2-3-12-23(27,19-6-8-20(24)9-7-19)22(17-26-13-15-28-16-14-26)18-4-10-21(25)11-5-18/h4-11,22,27H,2-3,12-17H2,1H3/t22-,23-/m1/s1.
What are the key properties of (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol?
(2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol has a molecular weight of 466.85 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-morpholin-4-ylheptan-3-ol is sourced from PubChem (CID 28952833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).