3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile

C32H40N2O7 — CID 126765674

IUPAC3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
SMILESCCCC1CC(CC(O)CCCC2CC(CC)OC(c3cc(C#N)ccc3O)O2)OC(c2cc(C#N)ccc2O)O1
InChIInChI=1S/C32H40N2O7/c1-3-6-24-17-26(41-32(39-24)28-14-21(19-34)10-12-30(28)37)15-22(35)7-5-8-25-16-23(4-2)38-31(40-25)27-13-20(18-33)9-11-29(27)36/h9-14,22-26,31-32,35-37H,3-8,15-17H2,1-2H3
InChIKeyYXLVNBKETVAZSN-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.02
Rot. Bonds11

About 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile

3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile (PubChem CID 126765674) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
PubChem CID126765674
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Name3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
SMILESCCCC1CC(CC(O)CCCC2CC(CC)OC(c3cc(C#N)ccc3O)O2)OC(c2cc(C#N)ccc2O)O1
InChIInChI=1S/C32H40N2O7/c1-3-6-24-17-26(41-32(39-24)28-14-21(19-34)10-12-30(28)37)15-22(35)7-5-8-25-16-23(4-2)38-31(40-25)27-13-20(18-33)9-11-29(27)36/h9-14,22-26,31-32,35-37H,3-8,15-17H2,1-2H3
InChIKeyYXLVNBKETVAZSN-UHFFFAOYSA-N
XLogP6.02
TPSA145.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile (CID 126765674) is 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile is CCCC1CC(CC(O)CCCC2CC(CC)OC(c3cc(C#N)ccc3O)O2)OC(c2cc(C#N)ccc2O)O1.
What is the InChIKey of 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The InChIKey is YXLVNBKETVAZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-3-6-24-17-26(41-32(39-24)28-14-21(19-34)10-12-30(28)37)15-22(35)7-5-8-25-16-23(4-2)38-31(40-25)27-13-20(18-33)9-11-29(27)36/h9-14,22-26,31-32,35-37H,3-8,15-17H2,1-2H3.
What are the key properties of 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile has a molecular weight of 564.68 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-(5-cyano-2-hydroxyphenyl)-6-propyl-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-ethyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile is sourced from PubChem (CID 126765674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).