ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate

C15H16O5 — CID 98108126

IUPACethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C15H16O5/c1-3-20-15(18)14(17)12-6-4-9-8-10(19-2)5-7-11(9)13(12)16/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m1/s1
InChIKeyQIRCBDQRVKBZED-GFCCVEGCSA-N
MW276.29 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate

ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate (PubChem CID 98108126) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
PubChem CID98108126
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nameethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C15H16O5/c1-3-20-15(18)14(17)12-6-4-9-8-10(19-2)5-7-11(9)13(12)16/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m1/s1
InChIKeyQIRCBDQRVKBZED-GFCCVEGCSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
CID 59558356
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
CID 67529416
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
7-methoxy-2-(4-methoxybenzoyl)-3,4-dihydro-2H-naphthalen-1-one
CID 59419878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate (CID 98108126) is ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CCc2cc(OC)ccc2C1=O.
What is the InChIKey of ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate?
The InChIKey is QIRCBDQRVKBZED-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-20-15(18)14(17)12-6-4-9-8-10(19-2)5-7-11(9)13(12)16/h5,7-8,12H,3-4,6H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate?
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate has a molecular weight of 276.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate is sourced from PubChem (CID 98108126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).