calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)

C62H64CaF2N4O8 — CID 87441384

IUPACcalcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)
SMILESCC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.CC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.[Ca+2]
InChIInChI=1S/2C31H33FN2O4.Ca/c2*1-31(2,3)29-17-25(21-38-26-7-5-4-6-8-26)34(33-29)19-22-9-11-23(12-10-22)20-37-27-15-13-24(28(32)18-27)14-16-30(35)36;/h2*4-13,15,17-18H,14,16,19-21H2,1-3H3,(H,35,36);/q;;+2/p-2
InChIKeyDAZQUOJXJHMHFH-UHFFFAOYSA-L
MW1071.29 g/mol
LogP10.04
Rot. Bonds22

About calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)

calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate) (PubChem CID 87441384) has the molecular formula C62H64CaF2N4O8 and a molecular weight of 1071.29 g/mol. Its IUPAC name is calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)
PubChem CID87441384
Molecular FormulaC62H64CaF2N4O8
Molecular Weight1071.29 g/mol
Exact Mass1070.43
IUPAC Namecalcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)
SMILESCC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.CC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.[Ca+2]
InChIInChI=1S/2C31H33FN2O4.Ca/c2*1-31(2,3)29-17-25(21-38-26-7-5-4-6-8-26)34(33-29)19-22-9-11-23(12-10-22)20-37-27-15-13-24(28(32)18-27)14-16-30(35)36;/h2*4-13,15,17-18H,14,16,19-21H2,1-3H3,(H,35,36);/q;;+2/p-2
InChIKeyDAZQUOJXJHMHFH-UHFFFAOYSA-L
XLogP10.04
TPSA152.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.29
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)?
The IUPAC name of calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate) (CID 87441384) is calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate).
What is the SMILES notation for calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)?
The canonical SMILES for calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate) is CC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.CC(C)(C)c1cc(COc2ccccc2)n(Cc2ccc(COc3ccc(CCC(=O)[O-])c(F)c3)cc2)n1.[Ca+2].
What is the InChIKey of calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)?
The InChIKey is DAZQUOJXJHMHFH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H33FN2O4.Ca/c2*1-31(2,3)29-17-25(21-38-26-7-5-4-6-8-26)34(33-29)19-22-9-11-23(12-10-22)20-37-27-15-13-24(28(32)18-27)14-16-30(35)36;/h2*4-13,15,17-18H,14,16,19-21H2,1-3H3,(H,35,36);/q;;+2/p-2.
What are the key properties of calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)?
calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate) has a molecular weight of 1071.29 g/mol, XLogP of 10.04, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate) is sourced from PubChem (CID 87441384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).