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

C22H21ClF3NO6 — CID 6000257

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)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+
InChIKeyKCNKLPRXNHBYGF-VMPITWQZSA-N
MW487.86 g/mol
LogP4.97
Rot. Bonds8

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

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6000257) has the molecular formula C22H21ClF3NO6 and a molecular weight of 487.86 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6000257
Molecular FormulaC22H21ClF3NO6
Molecular Weight487.86 g/mol
Exact Mass487.10
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)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+
InChIKeyKCNKLPRXNHBYGF-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-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 55416672
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
[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-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935205
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967736
[(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-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966022

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 6000257) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[2-chloro-5-(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)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is KCNKLPRXNHBYGF-VMPITWQZSA-N. The full InChI is InChI=1S/C22H21ClF3NO6/c1-12(21(29)27-16-11-14(22(24,25)26)6-7-15(16)23)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-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[1-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6000257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).