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

C25H32ClNO3 — CID 57412924

IUPAC(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
SMILESCCCC[C@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H32ClNO3/c1-2-3-6-23(28)17-27-14-12-19(13-15-27)18-30-24-7-4-5-21(16-24)25(29)20-8-10-22(26)11-9-20/h4-5,7-11,16,19,23,28H,2-3,6,12-15,17-18H2,1H3/t23-/m0/s1
InChIKeySRLPHDVDVZJJJW-QHCPKHFHSA-N
MW429.99 g/mol
LogP5.21
Rot. Bonds10

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

(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone (PubChem CID 57412924) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
PubChem CID57412924
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
SMILESCCCC[C@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C25H32ClNO3/c1-2-3-6-23(28)17-27-14-12-19(13-15-27)18-30-24-7-4-5-21(16-24)25(29)20-8-10-22(26)11-9-20/h4-5,7-11,16,19,23,28H,2-3,6,12-15,17-18H2,1H3/t23-/m0/s1
InChIKeySRLPHDVDVZJJJW-QHCPKHFHSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
CID 57413552
(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone
CID 57412489
[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413201
[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
CID 57412577
[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413372
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
(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
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-propoxybenzamide
CID 111112837
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
CID 57385271

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone (CID 57412924) is (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone is CCCC[C@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone?
The InChIKey is SRLPHDVDVZJJJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32ClNO3/c1-2-3-6-23(28)17-27-14-12-19(13-15-27)18-30-24-7-4-5-21(16-24)25(29)20-8-10-22(26)11-9-20/h4-5,7-11,16,19,23,28H,2-3,6,12-15,17-18H2,1H3/t23-/m0/s1.
What are the key properties of (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone?
(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone has a molecular weight of 429.99 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone is sourced from PubChem (CID 57412924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).