propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate

C12H13ClO4 — CID 70628256

IUPACpropyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
SMILESCCCOC(=O)C=COc1ccc(Cl)cc1O
InChIInChI=1S/C12H13ClO4/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h3-5,7-8,14H,2,6H2,1H3
InChIKeyCHOMQTOZAGIMBE-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.89
Rot. Bonds5

About propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate

propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate (PubChem CID 70628256) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate.

Molecular Properties

Compound Namepropyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
PubChem CID70628256
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namepropyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
SMILESCCCOC(=O)C=COc1ccc(Cl)cc1O
InChIInChI=1S/C12H13ClO4/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h3-5,7-8,14H,2,6H2,1H3
InChIKeyCHOMQTOZAGIMBE-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
CID 3016818
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
CID 6443043
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate?
The IUPAC name of propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate (CID 70628256) is propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate.
What is the SMILES notation for propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate?
The canonical SMILES for propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate is CCCOC(=O)C=COc1ccc(Cl)cc1O.
What is the InChIKey of propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate?
The InChIKey is CHOMQTOZAGIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h3-5,7-8,14H,2,6H2,1H3.
What are the key properties of propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate?
propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate has a molecular weight of 256.69 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate is sourced from PubChem (CID 70628256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).