ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate

C13H11ClO4 — CID 170471491

IUPACethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C13H11ClO4/c1-2-18-12(16)5-3-4-9-6-11(14)7-10(8-15)13(9)17/h6-8,17H,2,5H2,1H3
InChIKeyLCSJOLZVENGKLM-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate

ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate (PubChem CID 170471491) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
PubChem CID170471491
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Nameethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C13H11ClO4/c1-2-18-12(16)5-3-4-9-6-11(14)7-10(8-15)13(9)17/h6-8,17H,2,5H2,1H3
InChIKeyLCSJOLZVENGKLM-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate (CID 170471491) is ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(Cl)cc(C=O)c1O.
What is the InChIKey of ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The InChIKey is LCSJOLZVENGKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-2-18-12(16)5-3-4-9-6-11(14)7-10(8-15)13(9)17/h6-8,17H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate has a molecular weight of 266.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170471491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).