[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C21H21ClN2O7 — CID 16958856

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H21ClN2O7/c1-12(20(26)23-16-8-7-14(24(27)28)9-15(16)22)30-18(25)11-29-17-6-4-5-13-10-21(2,3)31-19(13)17/h4-9,12H,10-11H2,1-3H3,(H,23,26)
InChIKeyPLNOYYXXTDUPNY-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.91
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 16958856) has the molecular formula C21H21ClN2O7 and a molecular weight of 448.86 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID16958856
Molecular FormulaC21H21ClN2O7
Molecular Weight448.86 g/mol
Exact Mass448.10
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H21ClN2O7/c1-12(20(26)23-16-8-7-14(24(27)28)9-15(16)22)30-18(25)11-29-17-6-4-5-13-10-21(2,3)31-19(13)17/h4-9,12H,10-11H2,1-3H3,(H,23,26)
InChIKeyPLNOYYXXTDUPNY-UHFFFAOYSA-N
XLogP3.91
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.91
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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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855714
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328608
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 42963649
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855709
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855733
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16534850
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855724
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 2999988
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16958866
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 16958856) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CC(OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is PLNOYYXXTDUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7/c1-12(20(26)23-16-8-7-14(24(27)28)9-15(16)22)30-18(25)11-29-17-6-4-5-13-10-21(2,3)31-19(13)17/h4-9,12H,10-11H2,1-3H3,(H,23,26).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 448.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 16958856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).