2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate

C13H13ClO4 — CID 58004892

IUPAC2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-3-12(15)17-6-7-18-13(16)10-5-4-9(2)11(14)8-10/h3-5,8H,1,6-7H2,2H3
InChIKeyXAIZHKIETXBCDZ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.53
Rot. Bonds5

About 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate

2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate (PubChem CID 58004892) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
PubChem CID58004892
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-3-12(15)17-6-7-18-13(16)10-5-4-9(2)11(14)8-10/h3-5,8H,1,6-7H2,2H3
InChIKeyXAIZHKIETXBCDZ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
CID 71908061
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
CID 58887314
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 162780793
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3-chloro-4-methylbenzamide;ethane
CID 162191867
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate (CID 58004892) is 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate is C=CC(=O)OCCOC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate?
The InChIKey is XAIZHKIETXBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-12(15)17-6-7-18-13(16)10-5-4-9(2)11(14)8-10/h3-5,8H,1,6-7H2,2H3.
What are the key properties of 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate?
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate has a molecular weight of 268.70 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate is sourced from PubChem (CID 58004892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).