4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid

C21H22ClNO3 — CID 70738535

IUPAC4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Cl)cc2)CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)26-21(20(24)25)12-15-23(16-13-21)14-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,24,25)/b7-4+
InChIKeyVPBUEQLOIWKWBY-QPJJXVBHSA-N
MW371.86 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid

4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid (PubChem CID 70738535) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
PubChem CID70738535
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Oc2ccc(Cl)cc2)CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)26-21(20(24)25)12-15-23(16-13-21)14-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,24,25)/b7-4+
InChIKeyVPBUEQLOIWKWBY-QPJJXVBHSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 56907901
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 76951361
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
N-benzyl-2-[4-[3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]acetamide
CID 126820137
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 122046172
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid (CID 70738535) is 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid is O=C(O)C1(Oc2ccc(Cl)cc2)CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
The InChIKey is VPBUEQLOIWKWBY-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)26-21(20(24)25)12-15-23(16-13-21)14-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,24,25)/b7-4+.
What are the key properties of 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid?
4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70738535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).