[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H15F3N2O7 — CID 92830217

IUPAC[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O7/c1-11(32-18(26)7-3-12-2-6-16-17(8-12)31-10-30-16)19(27)24-15-5-4-13(25(28)29)9-14(15)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b7-3+/t11-/m1/s1
InChIKeyUMQLBRVHYBTZGJ-CGAJTASUSA-N
MW452.34 g/mol
LogP3.93
Rot. Bonds6

About [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 92830217) has the molecular formula C20H15F3N2O7 and a molecular weight of 452.34 g/mol. Its IUPAC name is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID92830217
Molecular FormulaC20H15F3N2O7
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O7/c1-11(32-18(26)7-3-12-2-6-16-17(8-12)31-10-30-16)19(27)24-15-5-4-13(25(28)29)9-14(15)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b7-3+/t11-/m1/s1
InChIKeyUMQLBRVHYBTZGJ-CGAJTASUSA-N
XLogP3.93
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55309932
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623507
[1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 46629784
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803071
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556126
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780567
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6294489
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42963155

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 92830217) is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is UMQLBRVHYBTZGJ-CGAJTASUSA-N. The full InChI is InChI=1S/C20H15F3N2O7/c1-11(32-18(26)7-3-12-2-6-16-17(8-12)31-10-30-16)19(27)24-15-5-4-13(25(28)29)9-14(15)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,27)/b7-3+/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 452.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 92830217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).