[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C22H26N2O7 — CID 42974885

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCC(C)C
InChIInChI=1S/C22H26N2O7/c1-5-29-20-12-16(10-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)23-17-8-6-7-9-18(17)24(27)28/h6-12,14-15H,5,13H2,1-4H3,(H,23,25)
InChIKeyFIZMNZGSLRIYHA-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.21
Rot. Bonds10

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 42974885) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID42974885
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCC(C)C
InChIInChI=1S/C22H26N2O7/c1-5-29-20-12-16(10-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)23-17-8-6-7-9-18(17)24(27)28/h6-12,14-15H,5,13H2,1-4H3,(H,23,25)
InChIKeyFIZMNZGSLRIYHA-UHFFFAOYSA-N
XLogP4.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 42974885) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2[N+](=O)[O-])ccc1OCC(C)C.
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is FIZMNZGSLRIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-5-29-20-12-16(10-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)23-17-8-6-7-9-18(17)24(27)28/h6-12,14-15H,5,13H2,1-4H3,(H,23,25).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 430.46 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 42974885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).