1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol

C19H22ClNO3 — CID 170255817

IUPAC1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol
SMILESOC(OC1(c2ccccc2)CCNCC1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c20-16-8-4-5-14(13-16)17(22)18(23)24-19(9-11-21-12-10-19)15-6-2-1-3-7-15/h1-8,13,17-18,21-23H,9-12H2
InChIKeyLJJPSDUBFJOKQA-UHFFFAOYSA-N
MW347.84 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol

1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol (PubChem CID 170255817) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol
PubChem CID170255817
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol
SMILESOC(OC1(c2ccccc2)CCNCC1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c20-16-8-4-5-14(13-16)17(22)18(23)24-19(9-11-21-12-10-19)15-6-2-1-3-7-15/h1-8,13,17-18,21-23H,9-12H2
InChIKeyLJJPSDUBFJOKQA-UHFFFAOYSA-N
XLogP2.99
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol?
The IUPAC name of 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol (CID 170255817) is 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol is OC(OC1(c2ccccc2)CCNCC1)C(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol?
The InChIKey is LJJPSDUBFJOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-16-8-4-5-14(13-16)17(22)18(23)24-19(9-11-21-12-10-19)15-6-2-1-3-7-15/h1-8,13,17-18,21-23H,9-12H2.
What are the key properties of 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol?
1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol has a molecular weight of 347.84 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4-phenylpiperidin-4-yl)oxyethane-1,2-diol is sourced from PubChem (CID 170255817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).