methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate

C24H16F2N4O3 — CID 146486517

IUPACmethyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C24H16F2N4O3/c1-33-24(32)17-6-4-14(13-5-7-19(25)20(26)9-13)10-22(17)30-12-16-3-2-15(8-18(16)23(30)31)21-11-27-29-28-21/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyVFVUMEHWEWMOHY-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.36
Rot. Bonds4

About methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate

methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate (PubChem CID 146486517) has the molecular formula C24H16F2N4O3 and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
PubChem CID146486517
Molecular FormulaC24H16F2N4O3
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Namemethyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C24H16F2N4O3/c1-33-24(32)17-6-4-14(13-5-7-19(25)20(26)9-13)10-22(17)30-12-16-3-2-15(8-18(16)23(30)31)21-11-27-29-28-21/h2-11H,12H2,1H3,(H,27,28,29)
InChIKeyVFVUMEHWEWMOHY-UHFFFAOYSA-N
XLogP4.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate (CID 146486517) is methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The InChIKey is VFVUMEHWEWMOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O3/c1-33-24(32)17-6-4-14(13-5-7-19(25)20(26)9-13)10-22(17)30-12-16-3-2-15(8-18(16)23(30)31)21-11-27-29-28-21/h2-11H,12H2,1H3,(H,27,28,29).
What are the key properties of methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate has a molecular weight of 446.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate is sourced from PubChem (CID 146486517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).