phenyl 2-(chloromethyl)-3-methoxybut-2-enoate

C12H13ClO3 — CID 54447306

IUPACphenyl 2-(chloromethyl)-3-methoxybut-2-enoate
SMILESCOC(C)=C(CCl)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13ClO3/c1-9(15-2)11(8-13)12(14)16-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyWSKYVWFYIUFTPC-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.75
Rot. Bonds4

About phenyl 2-(chloromethyl)-3-methoxybut-2-enoate

phenyl 2-(chloromethyl)-3-methoxybut-2-enoate (PubChem CID 54447306) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is phenyl 2-(chloromethyl)-3-methoxybut-2-enoate.

Molecular Properties

Compound Namephenyl 2-(chloromethyl)-3-methoxybut-2-enoate
PubChem CID54447306
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namephenyl 2-(chloromethyl)-3-methoxybut-2-enoate
SMILESCOC(C)=C(CCl)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13ClO3/c1-9(15-2)11(8-13)12(14)16-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyWSKYVWFYIUFTPC-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
2-O-chloro 1-O-phenyl oxalate
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phenyl 2,3-dioxobutanoate
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2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
3-oxo-3-phenoxypropanoic acid
CID 3015801
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
CID 129228349
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
phenyl acetate;hydroiodide
CID 172788123
phenyl 2-iodoprop-2-enoate
CID 71551534

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(chloromethyl)-3-methoxybut-2-enoate?
The IUPAC name of phenyl 2-(chloromethyl)-3-methoxybut-2-enoate (CID 54447306) is phenyl 2-(chloromethyl)-3-methoxybut-2-enoate.
What is the SMILES notation for phenyl 2-(chloromethyl)-3-methoxybut-2-enoate?
The canonical SMILES for phenyl 2-(chloromethyl)-3-methoxybut-2-enoate is COC(C)=C(CCl)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(chloromethyl)-3-methoxybut-2-enoate?
The InChIKey is WSKYVWFYIUFTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-9(15-2)11(8-13)12(14)16-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of phenyl 2-(chloromethyl)-3-methoxybut-2-enoate?
phenyl 2-(chloromethyl)-3-methoxybut-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(chloromethyl)-3-methoxybut-2-enoate is sourced from PubChem (CID 54447306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).