butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid

C29H40Cl2N2O2 — CID 145355598

IUPACbutane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC/C=C(\C)CN1CCC(c2cc(Cl)cc(Cl)c2)CC1.C=C(C)c1cc(C(=O)O)ccn1.CCCC
InChIInChI=1S/C16H21Cl2N.C9H9NO2.C4H10/c1-3-12(2)11-19-6-4-13(5-7-19)14-8-15(17)10-16(18)9-14;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-4-2/h3,8-10,13H,4-7,11H2,1-2H3;3-5H,1H2,2H3,(H,11,12);3-4H2,1-2H3/b12-3+;;
InChIKeyDQJBJZAQWYTNCY-VELGEHSVSA-N
MW519.56 g/mol
LogP8.76
Rot. Bonds6

About butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid

butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid (PubChem CID 145355598) has the molecular formula C29H40Cl2N2O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Namebutane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
PubChem CID145355598
Molecular FormulaC29H40Cl2N2O2
Molecular Weight519.56 g/mol
Exact Mass518.25
IUPAC Namebutane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC/C=C(\C)CN1CCC(c2cc(Cl)cc(Cl)c2)CC1.C=C(C)c1cc(C(=O)O)ccn1.CCCC
InChIInChI=1S/C16H21Cl2N.C9H9NO2.C4H10/c1-3-12(2)11-19-6-4-13(5-7-19)14-8-15(17)10-16(18)9-14;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-4-2/h3,8-10,13H,4-7,11H2,1-2H3;3-5H,1H2,2H3,(H,11,12);3-4H2,1-2H3/b12-3+;;
InChIKeyDQJBJZAQWYTNCY-VELGEHSVSA-N
XLogP8.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The IUPAC name of butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid (CID 145355598) is butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid is C/C=C(\C)CN1CCC(c2cc(Cl)cc(Cl)c2)CC1.C=C(C)c1cc(C(=O)O)ccn1.CCCC.
What is the InChIKey of butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The InChIKey is DQJBJZAQWYTNCY-VELGEHSVSA-N. The full InChI is InChI=1S/C16H21Cl2N.C9H9NO2.C4H10/c1-3-12(2)11-19-6-4-13(5-7-19)14-8-15(17)10-16(18)9-14;1-6(2)8-5-7(9(11)12)3-4-10-8;1-3-4-2/h3,8-10,13H,4-7,11H2,1-2H3;3-5H,1H2,2H3,(H,11,12);3-4H2,1-2H3/b12-3+;;.
What are the key properties of butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid has a molecular weight of 519.56 g/mol, XLogP of 8.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-(3,5-dichlorophenyl)-1-[(E)-2-methylbut-2-enyl]piperidine;2-prop-1-en-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 145355598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).