[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C19H16F2N2O6 — CID 3441870

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F2N2O6/c1-12-2-8-15(16(10-12)23(26)27)22-17(24)11-28-18(25)9-5-13-3-6-14(7-4-13)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,24)
InChIKeySAMPQCYMRFZYDM-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.70
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 3441870) has the molecular formula C19H16F2N2O6 and a molecular weight of 406.34 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID3441870
Molecular FormulaC19H16F2N2O6
Molecular Weight406.34 g/mol
Exact Mass406.10
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F2N2O6/c1-12-2-8-15(16(10-12)23(26)27)22-17(24)11-28-18(25)9-5-13-3-6-14(7-4-13)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,24)
InChIKeySAMPQCYMRFZYDM-UHFFFAOYSA-N
XLogP3.70
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.70
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-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486336
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 3441870) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is Cc1ccc(NC(=O)COC(=O)C=Cc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is SAMPQCYMRFZYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O6/c1-12-2-8-15(16(10-12)23(26)27)22-17(24)11-28-18(25)9-5-13-3-6-14(7-4-13)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,24).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 406.34 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 3441870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).