benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate

C28H21FN2O2 — CID 58415386

IUPACbenzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1
InChIInChI=1S/C28H21FN2O2/c29-25-17-23(28(32)33-19-21-9-5-2-6-10-21)12-14-27(25)31-18-24-16-22(11-13-26(24)30-31)15-20-7-3-1-4-8-20/h1-14,16-18H,15,19H2
InChIKeyDLGFDNBVALXTDT-UHFFFAOYSA-N
MW436.49 g/mol
LogP6.11
Rot. Bonds6

About benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate

benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate (PubChem CID 58415386) has the molecular formula C28H21FN2O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
PubChem CID58415386
Molecular FormulaC28H21FN2O2
Molecular Weight436.49 g/mol
Exact Mass436.16
IUPAC Namebenzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1
InChIInChI=1S/C28H21FN2O2/c29-25-17-23(28(32)33-19-21-9-5-2-6-10-21)12-14-27(25)31-18-24-16-22(11-13-26(24)30-31)15-20-7-3-1-4-8-20/h1-14,16-18H,15,19H2
InChIKeyDLGFDNBVALXTDT-UHFFFAOYSA-N
XLogP6.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The IUPAC name of benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate (CID 58415386) is benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate.
What is the SMILES notation for benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The canonical SMILES for benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate is O=C(OCc1ccccc1)c1ccc(-n2cc3cc(Cc4ccccc4)ccc3n2)c(F)c1.
What is the InChIKey of benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
The InChIKey is DLGFDNBVALXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O2/c29-25-17-23(28(32)33-19-21-9-5-2-6-10-21)12-14-27(25)31-18-24-16-22(11-13-26(24)30-31)15-20-7-3-1-4-8-20/h1-14,16-18H,15,19H2.
What are the key properties of benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate?
benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate has a molecular weight of 436.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-benzylindazol-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 58415386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).