chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate

C12H8Cl2O3 — CID 142897955

IUPACchloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccc(Cl)cc1/C=C/C(=O)OCl
InChIInChI=1S/C12H8Cl2O3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(15)17-14/h1,3-6,8H,7H2/b6-3+
InChIKeyRWNWMYLCUXEWOB-ZZXKWVIFSA-N
MW271.10 g/mol
LogP3.06
Rot. Bonds4

About chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate

chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate (PubChem CID 142897955) has the molecular formula C12H8Cl2O3 and a molecular weight of 271.10 g/mol. Its IUPAC name is chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namechloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
PubChem CID142897955
Molecular FormulaC12H8Cl2O3
Molecular Weight271.10 g/mol
Exact Mass269.99
IUPAC Namechloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccc(Cl)cc1/C=C/C(=O)OCl
InChIInChI=1S/C12H8Cl2O3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(15)17-14/h1,3-6,8H,7H2/b6-3+
InChIKeyRWNWMYLCUXEWOB-ZZXKWVIFSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-chloro-2-hydroxyphenyl)-3-(5-fluoro-2-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 175684475
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993

Frequently Asked Questions

What is the IUPAC name of chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate?
The IUPAC name of chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate (CID 142897955) is chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate.
What is the SMILES notation for chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate?
The canonical SMILES for chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate is C#CCOc1ccc(Cl)cc1/C=C/C(=O)OCl.
What is the InChIKey of chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate?
The InChIKey is RWNWMYLCUXEWOB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H8Cl2O3/c1-2-7-16-11-5-4-10(13)8-9(11)3-6-12(15)17-14/h1,3-6,8H,7H2/b6-3+.
What are the key properties of chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate?
chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)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 chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate is sourced from PubChem (CID 142897955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).