methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

C22H20F3NO4 — CID 46102372

IUPACmethyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C22H20F3NO4/c1-29-15-7-4-12(5-8-15)20(22(28)30-2)13-3-6-14(9-13)26-21(27)16-10-18(24)19(25)11-17(16)23/h3-8,10-11,13-14,20H,9H2,1-2H3,(H,26,27)
InChIKeyFFVZRKJHYOGQTG-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102372) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID46102372
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C22H20F3NO4/c1-29-15-7-4-12(5-8-15)20(22(28)30-2)13-3-6-14(9-13)26-21(27)16-10-18(24)19(25)11-17(16)23/h3-8,10-11,13-14,20H,9H2,1-2H3,(H,26,27)
InChIKeyFFVZRKJHYOGQTG-UHFFFAOYSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93295609
methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93293995
methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46082483
methyl 2-(2-fluorophenyl)-2-[4-[(2,4,6-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 46102407
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
methyl (2S)-2-[(1S,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93295589
ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
N-(2-aminocyclopropyl)-2-fluoro-4-methoxybenzamide
CID 103804989
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 46102372) is methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccc(OC)cc1)C1C=CC(NC(=O)c2cc(F)c(F)cc2F)C1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is FFVZRKJHYOGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-29-15-7-4-12(5-8-15)20(22(28)30-2)13-3-6-14(9-13)26-21(27)16-10-18(24)19(25)11-17(16)23/h3-8,10-11,13-14,20H,9H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 419.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-2-[4-[(2,4,5-trifluorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).