[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone

C26H31Cl2NO3 — CID 54102650

IUPAC[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H31Cl2NO3/c27-22-12-11-21(18-23(22)28)26(14-7-17-32-24-10-4-5-16-31-24)13-6-15-29(19-26)25(30)20-8-2-1-3-9-20/h1-3,8-9,11-12,18,24H,4-7,10,13-17,19H2
InChIKeyNBOVYRMUEURBMM-UHFFFAOYSA-N
MW476.44 g/mol
LogP6.49
Rot. Bonds7

About [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone

[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone (PubChem CID 54102650) has the molecular formula C26H31Cl2NO3 and a molecular weight of 476.44 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
PubChem CID54102650
Molecular FormulaC26H31Cl2NO3
Molecular Weight476.44 g/mol
Exact Mass475.17
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C26H31Cl2NO3/c27-22-12-11-21(18-23(22)28)26(14-7-17-32-24-10-4-5-16-31-24)13-6-15-29(19-26)25(30)20-8-2-1-3-9-20/h1-3,8-9,11-12,18,24H,4-7,10,13-17,19H2
InChIKeyNBOVYRMUEURBMM-UHFFFAOYSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone (CID 54102650) is [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is NBOVYRMUEURBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO3/c27-22-12-11-21(18-23(22)28)26(14-7-17-32-24-10-4-5-16-31-24)13-6-15-29(19-26)25(30)20-8-2-1-3-9-20/h1-3,8-9,11-12,18,24H,4-7,10,13-17,19H2.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone?
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 476.44 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 54102650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).