[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate

C20H22N2O5 — CID 7684927

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C20H22N2O5/c1-13(2)14-5-7-15(8-6-14)19(23)12-27-20(24)17-11-16(22(25)26)9-10-18(17)21(3)4/h5-11,13H,12H2,1-4H3
InChIKeyXKRGRKNDCOJRRN-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.82
Rot. Bonds7

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684927) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684927
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C20H22N2O5/c1-13(2)14-5-7-15(8-6-14)19(23)12-27-20(24)17-11-16(22(25)26)9-10-18(17)21(3)4/h5-11,13H,12H2,1-4H3
InChIKeyXKRGRKNDCOJRRN-UHFFFAOYSA-N
XLogP3.82
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684953
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684943
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684927) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate is CC(C)c1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is XKRGRKNDCOJRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(2)14-5-7-15(8-6-14)19(23)12-27-20(24)17-11-16(22(25)26)9-10-18(17)21(3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).