ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate

C12H11ClO4 — CID 169480515

IUPACethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C12H11ClO4/c1-2-17-11(15)4-3-8-5-10(13)6-9(7-14)12(8)16/h3-7,16H,2H2,1H3
InChIKeyFPCLFWJSVLETGZ-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.43
Rot. Bonds4

About ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate

ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate (PubChem CID 169480515) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
PubChem CID169480515
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Nameethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C12H11ClO4/c1-2-17-11(15)4-3-8-5-10(13)6-9(7-14)12(8)16/h3-7,16H,2H2,1H3
InChIKeyFPCLFWJSVLETGZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
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-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
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 (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate (CID 169480515) is ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(C=O)c1O.
What is the InChIKey of ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate?
The InChIKey is FPCLFWJSVLETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-2-17-11(15)4-3-8-5-10(13)6-9(7-14)12(8)16/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate?
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate has a molecular weight of 254.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 169480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).