ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate

C21H24O5 — CID 154119753

IUPACethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate
SMILESCCCC(=O)C(CC(=O)c1ccc2cc(OC)ccc2c1)C(=O)OCC
InChIInChI=1S/C21H24O5/c1-4-6-19(22)18(21(24)26-5-2)13-20(23)16-8-7-15-12-17(25-3)10-9-14(15)11-16/h7-12,18H,4-6,13H2,1-3H3
InChIKeyKFEHABGKMGZNAE-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.97
Rot. Bonds9

About ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate

ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate (PubChem CID 154119753) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate
PubChem CID154119753
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate
SMILESCCCC(=O)C(CC(=O)c1ccc2cc(OC)ccc2c1)C(=O)OCC
InChIInChI=1S/C21H24O5/c1-4-6-19(22)18(21(24)26-5-2)13-20(23)16-8-7-15-12-17(25-3)10-9-14(15)11-16/h7-12,18H,4-6,13H2,1-3H3
InChIKeyKFEHABGKMGZNAE-UHFFFAOYSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
3-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 2751547
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178
ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 11750865
2-(ethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 138739949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate (CID 154119753) is ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate is CCCC(=O)C(CC(=O)c1ccc2cc(OC)ccc2c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate?
The InChIKey is KFEHABGKMGZNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-6-19(22)18(21(24)26-5-2)13-20(23)16-8-7-15-12-17(25-3)10-9-14(15)11-16/h7-12,18H,4-6,13H2,1-3H3.
What are the key properties of ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate?
ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate has a molecular weight of 356.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]-3-oxohexanoate is sourced from PubChem (CID 154119753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).