ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate

C26H25F6NO5 — CID 46102375

IUPACethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)C1
InChIInChI=1S/C26H25F6NO5/c1-4-38-24(35)21(17-13-16(36-2)10-11-20(17)37-3)14-8-9-15(12-14)33-23(34)22-18(25(27,28)29)6-5-7-19(22)26(30,31)32/h5-11,13-15,21H,4,12H2,1-3H3,(H,33,34)
InChIKeyRJQGVMCWIVEAQV-UHFFFAOYSA-N
MW545.48 g/mol
LogP5.76
Rot. Bonds8

About ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate

ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate (PubChem CID 46102375) has the molecular formula C26H25F6NO5 and a molecular weight of 545.48 g/mol. Its IUPAC name is ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
PubChem CID46102375
Molecular FormulaC26H25F6NO5
Molecular Weight545.48 g/mol
Exact Mass545.16
IUPAC Nameethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)C1
InChIInChI=1S/C26H25F6NO5/c1-4-38-24(35)21(17-13-16(36-2)10-11-20(17)37-3)14-8-9-15(12-14)33-23(34)22-18(25(27,28)29)6-5-7-19(22)26(30,31)32/h5-11,13-15,21H,4,12H2,1-3H3,(H,33,34)
InChIKeyRJQGVMCWIVEAQV-UHFFFAOYSA-N
XLogP5.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate with MolForge

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Related Compounds

ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
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-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate?
The IUPAC name of ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate (CID 46102375) is ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate?
The canonical SMILES for ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate is CCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate?
The InChIKey is RJQGVMCWIVEAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO5/c1-4-38-24(35)21(17-13-16(36-2)10-11-20(17)37-3)14-8-9-15(12-14)33-23(34)22-18(25(27,28)29)6-5-7-19(22)26(30,31)32/h5-11,13-15,21H,4,12H2,1-3H3,(H,33,34).
What are the key properties of ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate?
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate has a molecular weight of 545.48 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate is sourced from PubChem (CID 46102375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).