[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate

C17H22ClNO3 — CID 70502742

IUPAC[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate
SMILESCO/C=C(\C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C17H22ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-11H,4-8H2,1-3H3/b12-11+
InChIKeyDCPMVPGVRXNQKZ-VAWYXSNFSA-N
MW323.82 g/mol
LogP4.26
Rot. Bonds4

About [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate

[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate (PubChem CID 70502742) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate
PubChem CID70502742
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate
SMILESCO/C=C(\C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C17H22ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-11H,4-8H2,1-3H3/b12-11+
InChIKeyDCPMVPGVRXNQKZ-VAWYXSNFSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenol
CID 70501717
[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate
CID 70500719
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
1-(4-bromo-2-chloro-5-methoxyphenyl)pyrrolidine
CID 168512756
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
1-(2,4,5-trichlorophenyl)pyrrolidine
CID 168512071
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
3-acetyl-7-chloro-1-ethyl-6-piperidin-1-ylquinolin-4-one
CID 127052342
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate?
The IUPAC name of [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate (CID 70502742) is [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate.
What is the SMILES notation for [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate?
The canonical SMILES for [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate is CO/C=C(\C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O.
What is the InChIKey of [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate?
The InChIKey is DCPMVPGVRXNQKZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-11H,4-8H2,1-3H3/b12-11+.
What are the key properties of [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate?
[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate has a molecular weight of 323.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate is sourced from PubChem (CID 70502742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).