ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate

C13H13ClO2 — CID 170470774

IUPACethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C13H13ClO2/c1-3-16-13(15)6-4-5-11-7-10(2)8-12(14)9-11/h7-9H,3,6H2,1-2H3
InChIKeyRYZLXAWWVSCSQY-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.95
Rot. Bonds2

About ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate

ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate (PubChem CID 170470774) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
PubChem CID170470774
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Nameethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C13H13ClO2/c1-3-16-13(15)6-4-5-11-7-10(2)8-12(14)9-11/h7-9H,3,6H2,1-2H3
InChIKeyRYZLXAWWVSCSQY-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
CID 170470904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate (CID 170470774) is ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(C)cc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate?
The InChIKey is RYZLXAWWVSCSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-3-16-13(15)6-4-5-11-7-10(2)8-12(14)9-11/h7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate?
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate has a molecular weight of 236.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170470774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).