methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

C21H14ClF6NO3 — CID 46082366

IUPACmethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C21H14ClF6NO3/c1-32-21(31)13(11-5-3-9(23)7-12(11)22)8-2-4-10(6-8)29-20(30)14-15(24)17(26)19(28)18(27)16(14)25/h2-5,7-8,10,13H,6H2,1H3,(H,29,30)
InChIKeyYVTAHRZZPGJCPK-UHFFFAOYSA-N
MW477.79 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46082366) has the molecular formula C21H14ClF6NO3 and a molecular weight of 477.79 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID46082366
Molecular FormulaC21H14ClF6NO3
Molecular Weight477.79 g/mol
Exact Mass477.06
IUPAC Namemethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C21H14ClF6NO3/c1-32-21(31)13(11-5-3-9(23)7-12(11)22)8-2-4-10(6-8)29-20(30)14-15(24)17(26)19(28)18(27)16(14)25/h2-5,7-8,10,13H,6H2,1H3,(H,29,30)
InChIKeyYVTAHRZZPGJCPK-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102415
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate
CID 93313875
methyl 2-(2-fluorophenyl)-2-[4-[(2,4,6-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102407
methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93295589
methyl 2-[4-[(3-chlorothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 46102406
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
methyl (2S)-2-[(1S,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 92767904
methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93310120
methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102372
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93293995

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 46082366) is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is YVTAHRZZPGJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6NO3/c1-32-21(31)13(11-5-3-9(23)7-12(11)22)8-2-4-10(6-8)29-20(30)14-15(24)17(26)19(28)18(27)16(14)25/h2-5,7-8,10,13H,6H2,1H3,(H,29,30).
What are the key properties of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 477.79 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46082366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).