(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C24H29F2NO4 — CID 87647581

IUPAC(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1ccc(F)c(C)c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C24H29F2NO4/c1-17-14-18(8-9-20(17)25)23-19(6-5-7-21(23)26)24(29,10-3-4-12-30-2)22-15-27(16-28)11-13-31-22/h5-9,14,16,22,29H,3-4,10-13,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyLFRXQMXBJKBGMO-ISKFKSNPSA-N
MW433.50 g/mol
LogP3.80
Rot. Bonds9

About (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87647581) has the molecular formula C24H29F2NO4 and a molecular weight of 433.50 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
PubChem CID87647581
Molecular FormulaC24H29F2NO4
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1ccc(F)c(C)c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C24H29F2NO4/c1-17-14-18(8-9-20(17)25)23-19(6-5-7-21(23)26)24(29,10-3-4-12-30-2)22-15-27(16-28)11-13-31-22/h5-9,14,16,22,29H,3-4,10-13,15H2,1-2H3/t22-,24-/m1/s1
InChIKeyLFRXQMXBJKBGMO-ISKFKSNPSA-N
XLogP3.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057705
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87648135
(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647015
ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25095044
1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-morpholin-2-ylpentan-1-ol
CID 69171937
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
CID 56659277
(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057973
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68991840
(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid
CID 87444114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The IUPAC name of (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87647581) is (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.
What is the SMILES notation for (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The canonical SMILES for (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is COCCCC[C@@](O)(c1cccc(F)c1-c1ccc(F)c(C)c1)[C@H]1CN(C=O)CCO1.
What is the InChIKey of (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The InChIKey is LFRXQMXBJKBGMO-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H29F2NO4/c1-17-14-18(8-9-20(17)25)23-19(6-5-7-21(23)26)24(29,10-3-4-12-30-2)22-15-27(16-28)11-13-31-22/h5-9,14,16,22,29H,3-4,10-13,15H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 433.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87647581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).