ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate

C15H12ClNO2 — CID 170472390

IUPACethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C15H12ClNO2/c1-2-19-15(18)5-3-4-11-8-9-17-14-10-12(16)6-7-13(11)14/h6-10H,2,5H2,1H3
InChIKeyOXTSNHVWJVLOSL-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.19
Rot. Bonds2

About ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate

ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate (PubChem CID 170472390) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
PubChem CID170472390
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Nameethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C15H12ClNO2/c1-2-19-15(18)5-3-4-11-8-9-17-14-10-12(16)6-7-13(11)14/h6-10H,2,5H2,1H3
InChIKeyOXTSNHVWJVLOSL-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.19
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-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
1-(7-chloroquinolin-4-yl)propan-1-one
CID 139684148
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
CID 133346351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate (CID 170472390) is ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate is CCOC(=O)CC#Cc1ccnc2cc(Cl)ccc12.
What is the InChIKey of ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate?
The InChIKey is OXTSNHVWJVLOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-2-19-15(18)5-3-4-11-8-9-17-14-10-12(16)6-7-13(11)14/h6-10H,2,5H2,1H3.
What are the key properties of ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate?
ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate has a molecular weight of 273.72 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-chloroquinolin-4-yl)but-3-ynoate is sourced from PubChem (CID 170472390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).