[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol

C21H26ClNO4 — CID 134703932

IUPAC[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
SMILESCCOc1cc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C21H26ClNO4/c1-3-26-19-11-16(17(22)12-18(19)25-2)13-23-9-10-27-20(14-24)21(23)15-7-5-4-6-8-15/h4-8,11-12,20-21,24H,3,9-10,13-14H2,1-2H3/t20-,21-/m1/s1
InChIKeyYUOGMBQAGFRAQD-NHCUHLMSSA-N
MW391.90 g/mol
LogP3.68
Rot. Bonds7

About [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol

[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol (PubChem CID 134703932) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
PubChem CID134703932
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
SMILESCCOc1cc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C21H26ClNO4/c1-3-26-19-11-16(17(22)12-18(19)25-2)13-23-9-10-27-20(14-24)21(23)15-7-5-4-6-8-15/h4-8,11-12,20-21,24H,3,9-10,13-14H2,1-2H3/t20-,21-/m1/s1
InChIKeyYUOGMBQAGFRAQD-NHCUHLMSSA-N
XLogP3.68
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134706044
[(2S,3R)-4-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134712032
[(2S,3R)-4-[(3-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134709769
[(2S,3R)-4-[(3,4-dimethylphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134702161
[(2S,3R)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)morpholin-2-yl]methanol
CID 134709535
[(2R,3S)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 155911732
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
[(3R)-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99935125
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[(2-methoxy-3,5-dimethylphenyl)methyl]morpholin-2-yl]methanol
CID 134704493
2-[3-[[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methyl]phenoxy]ethanol
CID 134699437
5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
CID 135102230
[(2R,3S)-3-(3,4-dimethoxyphenyl)-4-[(6-methoxy-2-pyridinyl)methyl]morpholin-2-yl]methanol
CID 155918000

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol?
The IUPAC name of [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol (CID 134703932) is [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol?
The canonical SMILES for [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol is CCOc1cc(CN2CCO[C@H](CO)[C@H]2c2ccccc2)c(Cl)cc1OC.
What is the InChIKey of [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol?
The InChIKey is YUOGMBQAGFRAQD-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-3-26-19-11-16(17(22)12-18(19)25-2)13-23-9-10-27-20(14-24)21(23)15-7-5-4-6-8-15/h4-8,11-12,20-21,24H,3,9-10,13-14H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol?
[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol has a molecular weight of 391.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol is sourced from PubChem (CID 134703932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).