[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C21H15Cl3N2O5 — CID 2357454

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H15Cl3N2O5/c1-11-4-5-12(7-16(11)26-20(28)18-3-2-6-30-18)21(29)31-10-19(27)25-17-9-14(23)13(22)8-15(17)24/h2-9H,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyVFZDMFSNITUFID-UHFFFAOYSA-N
MW481.72 g/mol
LogP5.60
Rot. Bonds6

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 2357454) has the molecular formula C21H15Cl3N2O5 and a molecular weight of 481.72 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID2357454
Molecular FormulaC21H15Cl3N2O5
Molecular Weight481.72 g/mol
Exact Mass480.00
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H15Cl3N2O5/c1-11-4-5-12(7-16(11)26-20(28)18-3-2-6-30-18)21(29)31-10-19(27)25-17-9-14(23)13(22)8-15(17)24/h2-9H,10H2,1H3,(H,25,27)(H,26,28)
InChIKeyVFZDMFSNITUFID-UHFFFAOYSA-N
XLogP5.60
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4858769
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605504
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318274
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
ethyl 2-[[2-[3-(furan-2-carbonylamino)-4-methylbenzoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3914657
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318368

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 2357454) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is VFZDMFSNITUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O5/c1-11-4-5-12(7-16(11)26-20(28)18-3-2-6-30-18)21(29)31-10-19(27)25-17-9-14(23)13(22)8-15(17)24/h2-9H,10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 481.72 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 2357454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).