(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone

C24H24ClNO2 — CID 137372043

IUPAC(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1cccc(CO)c1
InChIInChI=1S/C24H24ClNO2/c1-24(2)17-26(23(28)20-9-5-11-22(25)15-20)13-12-21(24)10-4-7-18-6-3-8-19(14-18)16-27/h3,5-6,8-11,14-15,27H,12-13,16-17H2,1-2H3/b21-10+
InChIKeyPEPBZEGVEXRGKP-UFFVCSGVSA-N
MW393.91 g/mol
LogP4.68
Rot. Bonds2

About (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone

(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 137372043) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID137372043
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1cccc(CO)c1
InChIInChI=1S/C24H24ClNO2/c1-24(2)17-26(23(28)20-9-5-11-22(25)15-20)13-12-21(24)10-4-7-18-6-3-8-19(14-18)16-27/h3,5-6,8-11,14-15,27H,12-13,16-17H2,1-2H3/b21-10+
InChIKeyPEPBZEGVEXRGKP-UFFVCSGVSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone (CID 137372043) is (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone is CC1(C)CN(C(=O)c2cccc(Cl)c2)CC/C1=C\C#Cc1cccc(CO)c1.
What is the InChIKey of (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is PEPBZEGVEXRGKP-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-24(2)17-26(23(28)20-9-5-11-22(25)15-20)13-12-21(24)10-4-7-18-6-3-8-19(14-18)16-27/h3,5-6,8-11,14-15,27H,12-13,16-17H2,1-2H3/b21-10+.
What are the key properties of (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone?
(3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 393.91 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(4E)-4-[3-[3-(hydroxymethyl)phenyl]prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 137372043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).