[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C22H21ClF3NO6 — CID 55416672

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-7-6-14(23)11-15(16)22(24,25)26)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h5-12H,1-4H3,(H,27,29)/b8-5+
InChIKeyFROUAUDGSYSWPR-VMPITWQZSA-N
MW487.86 g/mol
LogP4.97
Rot. Bonds8

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 55416672) has the molecular formula C22H21ClF3NO6 and a molecular weight of 487.86 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID55416672
Molecular FormulaC22H21ClF3NO6
Molecular Weight487.86 g/mol
Exact Mass487.10
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-7-6-14(23)11-15(16)22(24,25)26)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h5-12H,1-4H3,(H,27,29)/b8-5+
InChIKeyFROUAUDGSYSWPR-VMPITWQZSA-N
XLogP4.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6000257
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyanilino)propanamide
CID 46667030
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665661
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 42975967
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779971
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 2202420
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 55416672) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is FROUAUDGSYSWPR-VMPITWQZSA-N. The full InChI is InChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-7-6-14(23)11-15(16)22(24,25)26)33-19(28)8-5-13-9-17(30-2)20(32-4)18(10-13)31-3/h5-12H,1-4H3,(H,27,29)/b8-5+.
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 487.86 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55416672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).