ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

C28H40FNO4 — CID 143558324

IUPACethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCC.COCCCCC(O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)C1CCCN(C=O)C1
InChIInChI=1S/C26H34FNO4.C2H6/c1-19-14-20(16-22(15-19)32-3)25-23(9-6-10-24(25)27)26(30,11-4-5-13-31-2)21-8-7-12-28(17-21)18-29;1-2/h6,9-10,14-16,18,21,30H,4-5,7-8,11-13,17H2,1-3H3;1-2H3
InChIKeyXFEUZZHSROZCLM-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.71
Rot. Bonds10

About ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (PubChem CID 143558324) has the molecular formula C28H40FNO4 and a molecular weight of 473.63 g/mol. Its IUPAC name is ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
PubChem CID143558324
Molecular FormulaC28H40FNO4
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Nameethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCC.COCCCCC(O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)C1CCCN(C=O)C1
InChIInChI=1S/C26H34FNO4.C2H6/c1-19-14-20(16-22(15-19)32-3)25-23(9-6-10-24(25)27)26(30,11-4-5-13-31-2)21-8-7-12-28(17-21)18-29;1-2/h6,9-10,14-16,18,21,30H,4-5,7-8,11-13,17H2,1-3H3;1-2H3
InChIKeyXFEUZZHSROZCLM-UHFFFAOYSA-N
XLogP5.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.71
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

1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491038
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647581
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
[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
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 71164117
[3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 69095738
[(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)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 87648181
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-fluoro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992099
(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192085

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The IUPAC name of ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (CID 143558324) is ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.
What is the SMILES notation for ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The canonical SMILES for ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is CC.COCCCCC(O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)C1CCCN(C=O)C1.
What is the InChIKey of ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The InChIKey is XFEUZZHSROZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO4.C2H6/c1-19-14-20(16-22(15-19)32-3)25-23(9-6-10-24(25)27)26(30,11-4-5-13-31-2)21-8-7-12-28(17-21)18-29;1-2/h6,9-10,14-16,18,21,30H,4-5,7-8,11-13,17H2,1-3H3;1-2H3.
What are the key properties of ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde has a molecular weight of 473.63 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 143558324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).