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

C27H22F2N4O3 — CID 146486401

IUPACtert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C27H22F2N4O3/c1-27(2,3)36-26(35)19-8-6-16(15-7-9-21(28)22(29)11-15)12-24(19)33-14-18-5-4-17(10-20(18)25(33)34)23-13-30-32-31-23/h4-13H,14H2,1-3H3,(H,30,31,32)
InChIKeyQTLVDJMURVQZTH-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.53
Rot. Bonds4

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

tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate (PubChem CID 146486401) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
PubChem CID146486401
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Nametert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O
InChIInChI=1S/C27H22F2N4O3/c1-27(2,3)36-26(35)19-8-6-16(15-7-9-21(28)22(29)11-15)12-24(19)33-14-18-5-4-17(10-20(18)25(33)34)23-13-30-32-31-23/h4-13H,14H2,1-3H3,(H,30,31,32)
InChIKeyQTLVDJMURVQZTH-UHFFFAOYSA-N
XLogP5.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate (CID 146486401) is tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(-c3cn[nH]n3)cc2C1=O.
What is the InChIKey of tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
The InChIKey is QTLVDJMURVQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-27(2,3)36-26(35)19-8-6-16(15-7-9-21(28)22(29)11-15)12-24(19)33-14-18-5-4-17(10-20(18)25(33)34)23-13-30-32-31-23/h4-13H,14H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate?
tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate has a molecular weight of 488.49 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-difluorophenyl)-2-[3-oxo-5-(2H-triazol-4-yl)-1H-isoindol-2-yl]benzoate is sourced from PubChem (CID 146486401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).