[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate

C21H22O4 — CID 7587823

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H22O4/c1-24-13-15-6-8-17(9-7-15)21(23)25-14-20(22)19-11-10-16-4-2-3-5-18(16)12-19/h6-12H,2-5,13-14H2,1H3
InChIKeyFVBGUKDZJGPSKQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.75
Rot. Bonds6

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate (PubChem CID 7587823) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
PubChem CID7587823
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H22O4/c1-24-13-15-6-8-17(9-7-15)21(23)25-14-20(22)19-11-10-16-4-2-3-5-18(16)12-19/h6-12H,2-5,13-14H2,1H3
InChIKeyFVBGUKDZJGPSKQ-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-propan-2-yloxybenzoate
CID 7210443
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416087
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678932
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-methoxybenzoate
CID 7485451
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7500911
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate (CID 7587823) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate?
The InChIKey is FVBGUKDZJGPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-24-13-15-6-8-17(9-7-15)21(23)25-14-20(22)19-11-10-16-4-2-3-5-18(16)12-19/h6-12H,2-5,13-14H2,1H3.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate has a molecular weight of 338.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).