(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid

C17H22ClNO2 — CID 114858439

IUPAC(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+
InChIKeyBXIMCRXOJGRCFO-QPJJXVBHSA-N
MW307.82 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858439) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858439
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+
InChIKeyBXIMCRXOJGRCFO-QPJJXVBHSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 114858439) is (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is CCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is BXIMCRXOJGRCFO-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 307.82 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).