[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

C21H23ClN2O7 — CID 55326412

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC
InChIInChI=1S/C21H23ClN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-17-12-15(24(27)28)7-8-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyMJRGJSJZYCZELH-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.62
Rot. Bonds10

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 55326412) has the molecular formula C21H23ClN2O7 and a molecular weight of 450.88 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID55326412
Molecular FormulaC21H23ClN2O7
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC
InChIInChI=1S/C21H23ClN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-17-12-15(24(27)28)7-8-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyMJRGJSJZYCZELH-UHFFFAOYSA-N
XLogP4.62
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.62
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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42972297
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 55326412) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OCC.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is MJRGJSJZYCZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7/c1-4-10-30-18-9-6-14(11-19(18)29-5-2)21(26)31-13(3)20(25)23-17-12-15(24(27)28)7-8-16(17)22/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,25).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 450.88 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 55326412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).