[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C20H15ClN2O6 — CID 7355720

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H15ClN2O6/c1-12-10-14(21)4-7-16(12)22-19(24)11-28-20(25)18-9-8-17(29-18)13-2-5-15(6-3-13)23(26)27/h2-10H,11H2,1H3,(H,22,24)
InChIKeyBMNBKNAXEPVCTQ-UHFFFAOYSA-N
MW414.80 g/mol
LogP4.61
Rot. Bonds6

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355720) has the molecular formula C20H15ClN2O6 and a molecular weight of 414.80 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355720
Molecular FormulaC20H15ClN2O6
Molecular Weight414.80 g/mol
Exact Mass414.06
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H15ClN2O6/c1-12-10-14(21)4-7-16(12)22-19(24)11-28-20(25)18-9-8-17(29-18)13-2-5-15(6-3-13)23(26)27/h2-10H,11H2,1H3,(H,22,24)
InChIKeyBMNBKNAXEPVCTQ-UHFFFAOYSA-N
XLogP4.61
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 54.61
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-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691513
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8804293
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 41388905

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355720) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is BMNBKNAXEPVCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6/c1-12-10-14(21)4-7-16(12)22-19(24)11-28-20(25)18-9-8-17(29-18)13-2-5-15(6-3-13)23(26)27/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 414.80 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).