2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C30H31Cl2NO2 — CID 162644067

IUPAC2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(Cl)c(Cl)c3)N3CCCCC3)c2O)c1
InChIInChI=1S/C30H31Cl2NO2/c1-3-8-20-10-13-28(34)23(16-20)24-17-21(9-4-2)18-25(30(24)35)29(33-14-6-5-7-15-33)22-11-12-26(31)27(32)19-22/h3-4,10-13,16-19,29,34-35H,1-2,5-9,14-15H2
InChIKeyKPBHHXLYLDREHO-UHFFFAOYSA-N
MW508.49 g/mol
LogP8.10
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 162644067) has the molecular formula C30H31Cl2NO2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID162644067
Molecular FormulaC30H31Cl2NO2
Molecular Weight508.49 g/mol
Exact Mass507.17
IUPAC Name2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(Cl)c(Cl)c3)N3CCCCC3)c2O)c1
InChIInChI=1S/C30H31Cl2NO2/c1-3-8-20-10-13-28(34)23(16-20)24-17-21(9-4-2)18-25(30(24)35)29(33-14-6-5-7-15-33)22-11-12-26(31)27(32)19-22/h3-4,10-13,16-19,29,34-35H,1-2,5-9,14-15H2
InChIKeyKPBHHXLYLDREHO-UHFFFAOYSA-N
XLogP8.10
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 162644067) is 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)cc(C(c3ccc(Cl)c(Cl)c3)N3CCCCC3)c2O)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is KPBHHXLYLDREHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO2/c1-3-8-20-10-13-28(34)23(16-20)24-17-21(9-4-2)18-25(30(24)35)29(33-14-6-5-7-15-33)22-11-12-26(31)27(32)19-22/h3-4,10-13,16-19,29,34-35H,1-2,5-9,14-15H2.
What are the key properties of 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 508.49 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)-piperidin-1-ylmethyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 162644067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).