1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate

C13H13ClO4 — CID 19025994

IUPAC1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-8(2)13(16)18-9(3)17-11-6-4-10(5-7-11)12(14)15/h4-7,9H,1H2,2-3H3
InChIKeyCAPDJZAVLMLLNC-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate

1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate (PubChem CID 19025994) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate
PubChem CID19025994
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Oc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-8(2)13(16)18-9(3)17-11-6-4-10(5-7-11)12(14)15/h4-7,9H,1H2,2-3H3
InChIKeyCAPDJZAVLMLLNC-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
CID 58879296
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
[hydroxy-(4-methylphenoxy)methyl] 2-methylprop-2-enoate
CID 135269778
1-(4-methylphenoxy)ethyl 4-methylbenzoate
CID 159036002
[4-[1-(2-methylprop-2-enoyloxy)ethoxy]naphthalen-1-yl] 2-methylprop-2-enoate
CID 139636295
(4-carbonochloridoylphenyl) acetate
CID 2756254
1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22011551
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
2-[2-[1-[4-[bis[4-[1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 58876667
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate (CID 19025994) is 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Oc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is CAPDJZAVLMLLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-8(2)13(16)18-9(3)17-11-6-4-10(5-7-11)12(14)15/h4-7,9H,1H2,2-3H3.
What are the key properties of 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate?
1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19025994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).