ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate

C12H13ClO3 — CID 169480257

IUPACethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(C)c1O
InChIInChI=1S/C12H13ClO3/c1-3-16-11(14)5-4-9-7-10(13)6-8(2)12(9)15/h4-7,15H,3H2,1-2H3
InChIKeyLKENKKBLXXSEGD-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.93
Rot. Bonds3

About ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate

ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate (PubChem CID 169480257) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
PubChem CID169480257
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(C)c1O
InChIInChI=1S/C12H13ClO3/c1-3-16-11(14)5-4-9-7-10(13)6-8(2)12(9)15/h4-7,15H,3H2,1-2H3
InChIKeyLKENKKBLXXSEGD-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate (CID 169480257) is ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(C)c1O.
What is the InChIKey of ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate?
The InChIKey is LKENKKBLXXSEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-11(14)5-4-9-7-10(13)6-8(2)12(9)15/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate?
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 169480257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).