prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate

C12H8Cl2O3 — CID 3016818

IUPACprop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
SMILESC#CCOC(=O)C=COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2O3/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h1,3-5,7-8H,6H2
InChIKeyXUISHRXMJFAYGU-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.06
Rot. Bonds4

About prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate

prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate (PubChem CID 3016818) has the molecular formula C12H8Cl2O3 and a molecular weight of 271.10 g/mol. Its IUPAC name is prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
PubChem CID3016818
Molecular FormulaC12H8Cl2O3
Molecular Weight271.10 g/mol
Exact Mass269.99
IUPAC Nameprop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
SMILESC#CCOC(=O)C=COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2O3/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h1,3-5,7-8H,6H2
InChIKeyXUISHRXMJFAYGU-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
CID 6443043
propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
CID 70628256
prop-2-ynyl N-(2,4-dichlorophenyl)carbamate
CID 534035
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
CID 142897955
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate
CID 54278474
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
(E)-3-(2,4-dichlorophenoxy)-N-(3H-indol-2-yl)prop-2-enehydrazide
CID 158653125

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate?
The IUPAC name of prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate (CID 3016818) is prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate.
What is the SMILES notation for prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate?
The canonical SMILES for prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate is C#CCOC(=O)C=COc1ccc(Cl)cc1Cl.
What is the InChIKey of prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate?
The InChIKey is XUISHRXMJFAYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h1,3-5,7-8H,6H2.
What are the key properties of prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate?
prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate has a molecular weight of 271.10 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate is sourced from PubChem (CID 3016818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).