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

C35H45NO7 — CID 123614861

IUPAC3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
SMILESCCC#Cc1ccc(O)c(C2OC(CC)CC(CCCC(O)CC3CC(CCC)OC(c4cc(C#N)ccc4O)O3)O2)c1
InChIInChI=1S/C35H45NO7/c1-4-7-10-23-13-15-32(38)30(17-23)34-40-26(6-3)20-28(42-34)12-8-11-25(37)19-29-21-27(9-5-2)41-35(43-29)31-18-24(22-36)14-16-33(31)39/h13-18,25-29,34-35,37-39H,4-6,8-9,11-12,19-21H2,1-3H3
InChIKeyLDVAOZHSVDSCDE-UHFFFAOYSA-N
MW591.75 g/mol
LogP6.91
Rot. Bonds11

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

3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile (PubChem CID 123614861) has the molecular formula C35H45NO7 and a molecular weight of 591.75 g/mol. Its IUPAC name is 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
PubChem CID123614861
Molecular FormulaC35H45NO7
Molecular Weight591.75 g/mol
Exact Mass591.32
IUPAC Name3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile
SMILESCCC#Cc1ccc(O)c(C2OC(CC)CC(CCCC(O)CC3CC(CCC)OC(c4cc(C#N)ccc4O)O3)O2)c1
InChIInChI=1S/C35H45NO7/c1-4-7-10-23-13-15-32(38)30(17-23)34-40-26(6-3)20-28(42-34)12-8-11-25(37)19-29-21-27(9-5-2)41-35(43-29)31-18-24(22-36)14-16-33(31)39/h13-18,25-29,34-35,37-39H,4-6,8-9,11-12,19-21H2,1-3H3
InChIKeyLDVAOZHSVDSCDE-UHFFFAOYSA-N
XLogP6.91
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile (CID 123614861) is 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile is CCC#Cc1ccc(O)c(C2OC(CC)CC(CCCC(O)CC3CC(CCC)OC(c4cc(C#N)ccc4O)O3)O2)c1.
What is the InChIKey of 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
The InChIKey is LDVAOZHSVDSCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO7/c1-4-7-10-23-13-15-32(38)30(17-23)34-40-26(6-3)20-28(42-34)12-8-11-25(37)19-29-21-27(9-5-2)41-35(43-29)31-18-24(22-36)14-16-33(31)39/h13-18,25-29,34-35,37-39H,4-6,8-9,11-12,19-21H2,1-3H3.
What are the key properties of 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile?
3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile has a molecular weight of 591.75 g/mol, XLogP of 6.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-(5-but-1-ynyl-2-hydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-propyl-1,3-dioxan-2-yl]-4-hydroxybenzonitrile is sourced from PubChem (CID 123614861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).