[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

C20H12ClF3N2O5 — CID 2356203

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF3N2O5/c21-15-3-2-13(7-14(15)20(22,23)24)26-18(27)9-29-19(28)12(8-25)5-11-1-4-16-17(6-11)31-10-30-16/h1-7H,9-10H2,(H,26,27)/b12-5+
InChIKeyWXFSXPILVDDTAX-LFYBBSHMSA-N
MW452.77 g/mol
LogP4.18
Rot. Bonds5

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 2356203) has the molecular formula C20H12ClF3N2O5 and a molecular weight of 452.77 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
PubChem CID2356203
Molecular FormulaC20H12ClF3N2O5
Molecular Weight452.77 g/mol
Exact Mass452.04
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF3N2O5/c21-15-3-2-13(7-14(15)20(22,23)24)26-18(27)9-29-19(28)12(8-25)5-11-1-4-16-17(6-11)31-10-30-16/h1-7H,9-10H2,(H,26,27)/b12-5+
InChIKeyWXFSXPILVDDTAX-LFYBBSHMSA-N
XLogP4.18
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2356807
[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2369683
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2340291
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710808
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4964190
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538814
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (CID 2356203) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is WXFSXPILVDDTAX-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H12ClF3N2O5/c21-15-3-2-13(7-14(15)20(22,23)24)26-18(27)9-29-19(28)12(8-25)5-11-1-4-16-17(6-11)31-10-30-16/h1-7H,9-10H2,(H,26,27)/b12-5+.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 452.77 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2356203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).