13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C19H27NO5 — CID 88924483

IUPAC13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC#Cc1ccc(N2CCOCCOCCOCCOCC2)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-3-17-4-5-18(19(16-17)21-2)20-6-8-22-10-12-24-14-15-25-13-11-23-9-7-20/h1,4-5,16H,6-15H2,2H3
InChIKeyQLVVLKCKLJEZAT-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.56
Rot. Bonds2

About 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 88924483) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID88924483
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC#Cc1ccc(N2CCOCCOCCOCCOCC2)c(OC)c1
InChIInChI=1S/C19H27NO5/c1-3-17-4-5-18(19(16-17)21-2)20-6-8-22-10-12-24-14-15-25-13-11-23-9-7-20/h1,4-5,16H,6-15H2,2H3
InChIKeyQLVVLKCKLJEZAT-UHFFFAOYSA-N
XLogP1.56
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619
(3-methoxy-4-morpholin-4-ylphenyl)boronic acid
CID 91825783
4-[4-(furan-2-yl)-2-methoxyphenyl]morpholine
CID 168525030
N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 123212667
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
N-[(3-methoxy-4-morpholin-4-ylphenyl)methyl]butan-1-amine
CID 84754536
(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
CID 59006096
4-(4-bromophenyl)morpholine;1,4-dibromobenzene;4-(4-ethynylphenyl)morpholine;ethynyl(trimethyl)silane
CID 159764103
4-(2-chloro-3-methoxyphenyl)morpholine
CID 102440572
4-(6,7-dimethoxycinnolin-4-yl)morpholine
CID 58674716
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244

Frequently Asked Questions

What is the IUPAC name of 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 88924483) is 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is C#Cc1ccc(N2CCOCCOCCOCCOCC2)c(OC)c1.
What is the InChIKey of 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is QLVVLKCKLJEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-3-17-4-5-18(19(16-17)21-2)20-6-8-22-10-12-24-14-15-25-13-11-23-9-7-20/h1,4-5,16H,6-15H2,2H3.
What are the key properties of 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 349.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 88924483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).