[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C17H12Cl3N3O5 — CID 41356244

IUPAC[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1nc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O5/c1-9-12(19)7-13(20)17(21-9)22-15(24)8-28-16(25)5-3-10-2-4-11(18)14(6-10)23(26)27/h2-7H,8H2,1H3,(H,21,22,24)/b5-3+
InChIKeyFTGRCFIKWQCCRM-HWKANZROSA-N
MW444.66 g/mol
LogP4.45
Rot. Bonds6

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 41356244) has the molecular formula C17H12Cl3N3O5 and a molecular weight of 444.66 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID41356244
Molecular FormulaC17H12Cl3N3O5
Molecular Weight444.66 g/mol
Exact Mass442.98
IUPAC Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1nc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N3O5/c1-9-12(19)7-13(20)17(21-9)22-15(24)8-28-16(25)5-3-10-2-4-11(18)14(6-10)23(26)27/h2-7H,8H2,1H3,(H,21,22,24)/b5-3+
InChIKeyFTGRCFIKWQCCRM-HWKANZROSA-N
XLogP4.45
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604864
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41357847
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 41356244) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is Cc1nc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is FTGRCFIKWQCCRM-HWKANZROSA-N. The full InChI is InChI=1S/C17H12Cl3N3O5/c1-9-12(19)7-13(20)17(21-9)22-15(24)8-28-16(25)5-3-10-2-4-11(18)14(6-10)23(26)27/h2-7H,8H2,1H3,(H,21,22,24)/b5-3+.
What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 444.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 41356244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).