methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate

C11H11ClO3 — CID 13045462

IUPACmethyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)cccc1OC
InChIInChI=1S/C11H11ClO3/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h3-7H,1-2H3/b7-6+
InChIKeyFJULULZVIIMPOA-VOTSOKGWSA-N
MW226.66 g/mol
LogP2.53
Rot. Bonds3

About methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate

methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate (PubChem CID 13045462) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
PubChem CID13045462
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)cccc1OC
InChIInChI=1S/C11H11ClO3/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h3-7H,1-2H3/b7-6+
InChIKeyFJULULZVIIMPOA-VOTSOKGWSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
CID 19598060
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
(E)-3-(2,6-dichlorophenyl)-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 26877037
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
(E)-3-(2-chloro-6-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 104816692
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
N-(2,6-dichlorophenyl)-2,6-dimethoxybenzamide
CID 3653582
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate (CID 13045462) is methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1c(Cl)cccc1OC.
What is the InChIKey of methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate?
The InChIKey is FJULULZVIIMPOA-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h3-7H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate?
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate has a molecular weight of 226.66 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 13045462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).