ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate

C14H15ClO3 — CID 117420690

IUPACethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C14H15ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8H,2-6H2,1H3
InChIKeyKBAPWPUIOJZNGN-UHFFFAOYSA-N
MW266.72 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate

ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate (PubChem CID 117420690) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
PubChem CID117420690
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Nameethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C14H15ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8H,2-6H2,1H3
InChIKeyKBAPWPUIOJZNGN-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate (CID 117420690) is ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)c2c(c1)CCCC2.
What is the InChIKey of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate?
The InChIKey is KBAPWPUIOJZNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate?
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate has a molecular weight of 266.72 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate is sourced from PubChem (CID 117420690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).