[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C22H23NO7 — CID 8666742

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H23NO7/c1-3-29-21-11-17(18(23(26)27)12-20(21)28-2)22(25)30-13-19(24)16-9-8-14-6-4-5-7-15(14)10-16/h8-12H,3-7,13H2,1-2H3
InChIKeyUHGIMXFPRVAZSK-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.92
Rot. Bonds8

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666742) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666742
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H23NO7/c1-3-29-21-11-17(18(23(26)27)12-20(21)28-2)22(25)30-13-19(24)16-9-8-14-6-4-5-7-15(14)10-16/h8-12H,3-7,13H2,1-2H3
InChIKeyUHGIMXFPRVAZSK-UHFFFAOYSA-N
XLogP3.92
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416087
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7506640
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-methoxybenzoate
CID 7485451
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666742) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is UHGIMXFPRVAZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-3-29-21-11-17(18(23(26)27)12-20(21)28-2)22(25)30-13-19(24)16-9-8-14-6-4-5-7-15(14)10-16/h8-12H,3-7,13H2,1-2H3.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).