5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

C28H31ClFNO4 — CID 22126606

IUPAC5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESOC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2
InChIKeyQLHWXOMXLCNFIA-UHFFFAOYSA-N
MW500.01 g/mol
LogP5.10
Rot. Bonds11

About 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (PubChem CID 22126606) has the molecular formula C28H31ClFNO4 and a molecular weight of 500.01 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
PubChem CID22126606
Molecular FormulaC28H31ClFNO4
Molecular Weight500.01 g/mol
Exact Mass499.19
IUPAC Name5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESOC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2
InChIKeyQLHWXOMXLCNFIA-UHFFFAOYSA-N
XLogP5.10
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (CID 22126606) is 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is OC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The InChIKey is QLHWXOMXLCNFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2.
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol has a molecular weight of 500.01 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is sourced from PubChem (CID 22126606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).