methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate

C25H21F3N2O4 — CID 22724606

IUPACmethyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C25H21F3N2O4/c1-15(17-8-7-16-5-3-4-6-18(16)12-17)11-22(31)30-21-13-19(9-10-20(21)24(33)34-2)23(32)29-14-25(26,27)28/h3-13H,14H2,1-2H3,(H,29,32)(H,30,31)/b15-11-
InChIKeyKLXIVTGCLTUKNC-PTNGSMBKSA-N
MW470.45 g/mol
LogP4.96
Rot. Bonds6

About methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate

methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate (PubChem CID 22724606) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate
PubChem CID22724606
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Namemethyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C25H21F3N2O4/c1-15(17-8-7-16-5-3-4-6-18(16)12-17)11-22(31)30-21-13-19(9-10-20(21)24(33)34-2)23(32)29-14-25(26,27)28/h3-13H,14H2,1-2H3,(H,29,32)(H,30,31)/b15-11-
InChIKeyKLXIVTGCLTUKNC-PTNGSMBKSA-N
XLogP4.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The IUPAC name of methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate (CID 22724606) is methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The InChIKey is KLXIVTGCLTUKNC-PTNGSMBKSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-15(17-8-7-16-5-3-4-6-18(16)12-17)11-22(31)30-21-13-19(9-10-20(21)24(33)34-2)23(32)29-14-25(26,27)28/h3-13H,14H2,1-2H3,(H,29,32)(H,30,31)/b15-11-.
What are the key properties of methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate?
methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate has a molecular weight of 470.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(2,2,2-trifluoroethylcarbamoyl)benzoate is sourced from PubChem (CID 22724606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).