4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol

C25H29NO4 — CID 177228140

IUPAC4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
SMILESCC1(C)OCC(CN2CC(Oc3ccc(-c4ccc(C#CCCO)cc4)cc3)C2)O1
InChIInChI=1S/C25H29NO4/c1-25(2)28-18-24(30-25)17-26-15-23(16-26)29-22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-3-4-14-27/h6-13,23-24,27H,4,14-18H2,1-2H3
InChIKeySKUVSFKGKUXSBJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol

4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol (PubChem CID 177228140) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
PubChem CID177228140
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
SMILESCC1(C)OCC(CN2CC(Oc3ccc(-c4ccc(C#CCCO)cc4)cc3)C2)O1
InChIInChI=1S/C25H29NO4/c1-25(2)28-18-24(30-25)17-26-15-23(16-26)29-22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-3-4-14-27/h6-13,23-24,27H,4,14-18H2,1-2H3
InChIKeySKUVSFKGKUXSBJ-UHFFFAOYSA-N
XLogP3.30
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol (CID 177228140) is 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol is CC1(C)OCC(CN2CC(Oc3ccc(-c4ccc(C#CCCO)cc4)cc3)C2)O1.
What is the InChIKey of 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
The InChIKey is SKUVSFKGKUXSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(2)28-18-24(30-25)17-26-15-23(16-26)29-22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-3-4-14-27/h6-13,23-24,27H,4,14-18H2,1-2H3.
What are the key properties of 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol?
4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol has a molecular weight of 407.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 177228140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).