3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate

C17H15Cl2NO2 — CID 166189695

IUPAC3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)OCCCc1ccncc1
InChIInChI=1S/C17H15Cl2NO2/c18-15-10-14(11-16(19)12-15)3-4-17(21)22-9-1-2-13-5-7-20-8-6-13/h3-8,10-12H,1-2,9H2/b4-3+
InChIKeyUJKHLOLCBKISHM-ONEGZZNKSA-N
MW336.22 g/mol
LogP4.58
Rot. Bonds6

About 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate

3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate (PubChem CID 166189695) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate
PubChem CID166189695
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)OCCCc1ccncc1
InChIInChI=1S/C17H15Cl2NO2/c18-15-10-14(11-16(19)12-15)3-4-17(21)22-9-1-2-13-5-7-20-8-6-13/h3-8,10-12H,1-2,9H2/b4-3+
InChIKeyUJKHLOLCBKISHM-ONEGZZNKSA-N
XLogP4.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpropyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 78772166
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
3-pyridin-4-ylpropyl 2-(2,4-dichlorophenoxy)acetate
CID 169177885
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
ethyl (E)-4-(3-pyridin-4-ylpropoxy)but-2-enoate
CID 80545687
3-pyridin-3-ylpropyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 166189696
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
6-pyridin-4-ylhex-2-enoic acid
CID 54082671
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate?
The IUPAC name of 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate (CID 166189695) is 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate?
The canonical SMILES for 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Cl)cc(Cl)c1)OCCCc1ccncc1.
What is the InChIKey of 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate?
The InChIKey is UJKHLOLCBKISHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-15-10-14(11-16(19)12-15)3-4-17(21)22-9-1-2-13-5-7-20-8-6-13/h3-8,10-12H,1-2,9H2/b4-3+.
What are the key properties of 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate?
3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate has a molecular weight of 336.22 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl (E)-3-(3,5-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 166189695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).