(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

C16H20ClNO3 — CID 42250793

IUPAC(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C\c1cc(Cl)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C16H20ClNO3/c17-14-5-6-15(13(12-14)4-7-16(19)20)21-11-10-18-8-2-1-3-9-18/h4-7,12H,1-3,8-11H2,(H,19,20)/b7-4-
InChIKeyADSSICLDNKFTQM-DAXSKMNVSA-N
MW309.79 g/mol
LogP0.55
Rot. Bonds6

About (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (PubChem CID 42250793) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
PubChem CID42250793
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C\c1cc(Cl)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C16H20ClNO3/c17-14-5-6-15(13(12-14)4-7-16(19)20)21-11-10-18-8-2-1-3-9-18/h4-7,12H,1-3,8-11H2,(H,19,20)/b7-4-
InChIKeyADSSICLDNKFTQM-DAXSKMNVSA-N
XLogP0.55
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate
CID 7321548
(E)-3-[5-chloro-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one;hydrogen sulfate
CID 6434031
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The IUPAC name of (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (CID 42250793) is (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is O=C([O-])/C=C\c1cc(Cl)ccc1OCC[NH+]1CCCCC1.
What is the InChIKey of (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The InChIKey is ADSSICLDNKFTQM-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-5-6-15(13(12-14)4-7-16(19)20)21-11-10-18-8-2-1-3-9-18/h4-7,12H,1-3,8-11H2,(H,19,20)/b7-4-.
What are the key properties of (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate has a molecular weight of 309.79 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42250793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).