methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate

C11H11ClO2 — CID 119094981

IUPACmethyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCl
InChIInChI=1S/C11H11ClO2/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7H,8H2,1H3/b7-6+
InChIKeyOZULPNYDGTYVDC-VOTSOKGWSA-N
MW210.66 g/mol
LogP2.61
Rot. Bonds3

About methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate

methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate (PubChem CID 119094981) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
PubChem CID119094981
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Namemethyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCl
InChIInChI=1S/C11H11ClO2/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7H,8H2,1H3/b7-6+
InChIKeyOZULPNYDGTYVDC-VOTSOKGWSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate (CID 119094981) is methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1CCl.
What is the InChIKey of methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate?
The InChIKey is OZULPNYDGTYVDC-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-14-11(13)7-6-9-4-2-3-5-10(9)8-12/h2-7H,8H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate?
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate has a molecular weight of 210.66 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 119094981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).