ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate

C25H26F3NO6 — CID 46102376

IUPACethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C25H26F3NO6/c1-4-34-24(31)22(20-14-18(32-2)10-11-21(20)33-3)15-8-9-17(12-15)29-23(30)16-6-5-7-19(13-16)35-25(26,27)28/h5-11,13-15,17,22H,4,12H2,1-3H3,(H,29,30)
InChIKeyUOMJKKNQMPXZBT-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.62
Rot. Bonds9

About ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate

ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102376) has the molecular formula C25H26F3NO6 and a molecular weight of 493.48 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID46102376
Molecular FormulaC25H26F3NO6
Molecular Weight493.48 g/mol
Exact Mass493.17
IUPAC Nameethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C25H26F3NO6/c1-4-34-24(31)22(20-14-18(32-2)10-11-21(20)33-3)15-8-9-17(12-15)29-23(30)16-6-5-7-19(13-16)35-25(26,27)28/h5-11,13-15,17,22H,4,12H2,1-3H3,(H,29,30)
InChIKeyUOMJKKNQMPXZBT-UHFFFAOYSA-N
XLogP4.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
CID 46102503
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 46102376) is ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is UOMJKKNQMPXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO6/c1-4-34-24(31)22(20-14-18(32-2)10-11-21(20)33-3)15-8-9-17(12-15)29-23(30)16-6-5-7-19(13-16)35-25(26,27)28/h5-11,13-15,17,22H,4,12H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 493.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).