(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone

C34H42ClNO3 — CID 57412489

IUPAC(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone
SMILESCCCCCC[C@@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OCc1ccccc1
InChIInChI=1S/C34H42ClNO3/c1-2-3-4-8-13-33(39-25-27-10-6-5-7-11-27)24-36-21-19-28(20-22-36)26-38-32-14-9-12-30(23-32)34(37)29-15-17-31(35)18-16-29/h5-7,9-12,14-18,23,28,33H,2-4,8,13,19-22,24-26H2,1H3/t33-/m0/s1
InChIKeyFRTOMFRKINDXNG-XIFFEERXSA-N
MW548.17 g/mol
LogP8.22
Rot. Bonds15

About (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone

(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone (PubChem CID 57412489) has the molecular formula C34H42ClNO3 and a molecular weight of 548.17 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone
PubChem CID57412489
Molecular FormulaC34H42ClNO3
Molecular Weight548.17 g/mol
Exact Mass547.29
IUPAC Name(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone
SMILESCCCCCC[C@@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OCc1ccccc1
InChIInChI=1S/C34H42ClNO3/c1-2-3-4-8-13-33(39-25-27-10-6-5-7-11-27)24-36-21-19-28(20-22-36)26-38-32-14-9-12-30(23-32)34(37)29-15-17-31(35)18-16-29/h5-7,9-12,14-18,23,28,33H,2-4,8,13,19-22,24-26H2,1H3/t33-/m0/s1
InChIKeyFRTOMFRKINDXNG-XIFFEERXSA-N
XLogP8.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.17
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
CID 57412924
[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413201
(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
CID 57413552
[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413372
[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
CID 57412577
(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
CID 70684020
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
[3-[(4-chlorophenyl)methoxy]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647252
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone (CID 57412489) is (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone is CCCCCC[C@@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OCc1ccccc1.
What is the InChIKey of (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone?
The InChIKey is FRTOMFRKINDXNG-XIFFEERXSA-N. The full InChI is InChI=1S/C34H42ClNO3/c1-2-3-4-8-13-33(39-25-27-10-6-5-7-11-27)24-36-21-19-28(20-22-36)26-38-32-14-9-12-30(23-32)34(37)29-15-17-31(35)18-16-29/h5-7,9-12,14-18,23,28,33H,2-4,8,13,19-22,24-26H2,1H3/t33-/m0/s1.
What are the key properties of (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone?
(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone has a molecular weight of 548.17 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone is sourced from PubChem (CID 57412489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).