[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate

C19H13ClN2O6 — CID 27187265

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate
SMILESO=C(COC(=O)c1occc1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13ClN2O6/c20-15-7-6-13(10-16(15)22(25)26)21-17(23)11-28-19(24)18-14(8-9-27-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)
InChIKeyRINKGNJWACFNRX-UHFFFAOYSA-N
MW400.77 g/mol
LogP4.30
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate (PubChem CID 27187265) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate
PubChem CID27187265
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate
SMILESO=C(COC(=O)c1occc1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13ClN2O6/c20-15-7-6-13(10-16(15)22(25)26)21-17(23)11-28-19(24)18-14(8-9-27-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)
InChIKeyRINKGNJWACFNRX-UHFFFAOYSA-N
XLogP4.30
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-phenylfuran-2-carboxylate
CID 38904459
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylfuran-2-carboxylate
CID 46641233
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2686440
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate (CID 27187265) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate is O=C(COC(=O)c1occc1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate?
The InChIKey is RINKGNJWACFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-15-7-6-13(10-16(15)22(25)26)21-17(23)11-28-19(24)18-14(8-9-27-18)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate has a molecular weight of 400.77 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate is sourced from PubChem (CID 27187265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).