[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C18H14F2N2O6 — CID 2386238

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N2O6/c19-18(20)28-14-8-6-13(7-9-14)21-16(23)11-27-17(24)10-5-12-3-1-2-4-15(12)22(25)26/h1-10,18H,11H2,(H,21,23)/b10-5+
InChIKeyBMBBNKVBYQTWAA-BJMVGYQFSA-N
MW392.31 g/mol
LogP3.39
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2386238) has the molecular formula C18H14F2N2O6 and a molecular weight of 392.31 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2386238
Molecular FormulaC18H14F2N2O6
Molecular Weight392.31 g/mol
Exact Mass392.08
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N2O6/c19-18(20)28-14-8-6-13(7-9-14)21-16(23)11-27-17(24)10-5-12-3-1-2-4-15(12)22(25)26/h1-10,18H,11H2,(H,21,23)/b10-5+
InChIKeyBMBBNKVBYQTWAA-BJMVGYQFSA-N
XLogP3.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2386238) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is BMBBNKVBYQTWAA-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H14F2N2O6/c19-18(20)28-14-8-6-13(7-9-14)21-16(23)11-27-17(24)10-5-12-3-1-2-4-15(12)22(25)26/h1-10,18H,11H2,(H,21,23)/b10-5+.
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 392.31 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2386238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).