ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate

C16H11ClO3 — CID 142618615

IUPACethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C16H11ClO3/c1-2-20-16(19)8-7-15(18)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2H2,1H3
InChIKeyBDOYUDLGVOJARI-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.24
Rot. Bonds2

About ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate

ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate (PubChem CID 142618615) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate
PubChem CID142618615
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Nameethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C16H11ClO3/c1-2-20-16(19)8-7-15(18)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2H2,1H3
InChIKeyBDOYUDLGVOJARI-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate?
The IUPAC name of ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate (CID 142618615) is ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate.
What is the SMILES notation for ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate?
The canonical SMILES for ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate is CCOC(=O)C#CC(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate?
The InChIKey is BDOYUDLGVOJARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-2-20-16(19)8-7-15(18)13-4-3-12-10-14(17)6-5-11(12)9-13/h3-6,9-10H,2H2,1H3.
What are the key properties of ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate?
ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate has a molecular weight of 286.71 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloronaphthalen-2-yl)-4-oxobut-2-ynoate is sourced from PubChem (CID 142618615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).