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

C14H17ClO3 — CID 117425255

IUPACethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C14H17ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8,13,16H,2-6H2,1H3
InChIKeyQERGRHXDFADAFN-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.82
Rot. Bonds3

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

ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate (PubChem CID 117425255) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
PubChem CID117425255
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Cl)c2c(c1)CCCC2
InChIInChI=1S/C14H17ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8,13,16H,2-6H2,1H3
InChIKeyQERGRHXDFADAFN-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(7-chloro-2,3-dihydro-1H-inden-5-yl)-2-hydroxyacetate
CID 117389947
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
CID 117420690
3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117387277
ethyl 2-(3-chloro-4,5-difluorophenyl)-2-hydroxyacetate
CID 117379961
1-(7-chloro-2,3-dihydro-1H-inden-5-yl)ethanol
CID 84667304
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117329427
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
3-amino-1-(7-chloro-2,3-dihydro-1H-inden-5-yl)propan-1-ol
CID 84690193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate (CID 117425255) is ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate 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-hydroxyacetate?
The InChIKey is QERGRHXDFADAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-18-14(17)13(16)10-7-9-5-3-4-6-11(9)12(15)8-10/h7-8,13,16H,2-6H2,1H3.
What are the key properties of ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate has a molecular weight of 268.74 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 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-hydroxyacetate is sourced from PubChem (CID 117425255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).