ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate

C13H10ClNO2 — CID 170471261

IUPACethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10ClNO2/c1-2-17-13(16)5-3-4-10-6-7-11(9-15)12(14)8-10/h6-8H,2,5H2,1H3
InChIKeyOCMPKDQNJLQHLQ-UHFFFAOYSA-N
MW247.68 g/mol
LogP2.52
Rot. Bonds2

About ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate

ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate (PubChem CID 170471261) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
PubChem CID170471261
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Nameethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10ClNO2/c1-2-17-13(16)5-3-4-10-6-7-11(9-15)12(14)8-10/h6-8H,2,5H2,1H3
InChIKeyOCMPKDQNJLQHLQ-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate (CID 170471261) is ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate?
The InChIKey is OCMPKDQNJLQHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-2-17-13(16)5-3-4-10-6-7-11(9-15)12(14)8-10/h6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate?
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate has a molecular weight of 247.68 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate is sourced from PubChem (CID 170471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).