methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate

C12H12BrClO4 — CID 57021019

IUPACmethyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1CBr)C(=O)OC
InChIInChI=1S/C12H12BrClO4/c1-16-7-11(12(15)17-2)18-10-4-3-9(14)5-8(10)6-13/h3-5,7H,6H2,1-2H3
InChIKeyBTZFPWKXJCYKNL-UHFFFAOYSA-N
MW335.58 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate

methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate (PubChem CID 57021019) has the molecular formula C12H12BrClO4 and a molecular weight of 335.58 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
PubChem CID57021019
Molecular FormulaC12H12BrClO4
Molecular Weight335.58 g/mol
Exact Mass333.96
IUPAC Namemethyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1CBr)C(=O)OC
InChIInChI=1S/C12H12BrClO4/c1-16-7-11(12(15)17-2)18-10-4-3-9(14)5-8(10)6-13/h3-5,7H,6H2,1-2H3
InChIKeyBTZFPWKXJCYKNL-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 56990582
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
CID 54127398
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
CID 70193187
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
methyl 3-methoxy-2-[2-methyl-5-(4-methylphenyl)phenoxy]prop-2-enoate
CID 139879842
methyl (Z)-2-[2-chloro-5-[2-[ethyl(dimethyl)silyl]ethynyl]phenoxy]-3-methoxyprop-2-enoate
CID 139794138
(4-chloro-2-ethylphenyl) hydrogen carbonate
CID 67350098
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate (CID 57021019) is methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate is COC=C(Oc1ccc(Cl)cc1CBr)C(=O)OC.
What is the InChIKey of methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
The InChIKey is BTZFPWKXJCYKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO4/c1-16-7-11(12(15)17-2)18-10-4-3-9(14)5-8(10)6-13/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate?
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate has a molecular weight of 335.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57021019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).