13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C21H27NO4 — CID 177489156

IUPAC13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC1=CC=CC=1c1cccc(N2CCOCCOCCOCCOCC2)c1
InChIInChI=1S/C21H27NO4/c1-2-5-19(4-1)20-6-3-7-21(18-20)22-8-10-23-12-14-25-16-17-26-15-13-24-11-9-22/h1-4,6-7,18H,8-17H2
InChIKeyOUVCTERYMDGMBV-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.68
Rot. Bonds2

About 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 177489156) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID177489156
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC1=CC=CC=1c1cccc(N2CCOCCOCCOCCOCC2)c1
InChIInChI=1S/C21H27NO4/c1-2-5-19(4-1)20-6-3-7-21(18-20)22-8-10-23-12-14-25-16-17-26-15-13-24-11-9-22/h1-4,6-7,18H,8-17H2
InChIKeyOUVCTERYMDGMBV-UHFFFAOYSA-N
XLogP2.68
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-morpholin-4-ylphenyl)-1H-pyrazol-5-amine
CID 68941490
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
4-(3-sulfanyloxyphenyl)morpholine
CID 142914398
2-(3-morpholin-4-ylphenyl)ethanol
CID 11788996
3-(4-morpholin-4-ylphenyl)phenol
CID 46887508
4-[3-[5-(1H-imidazol-2-yl)pyridazin-4-yl]phenyl]morpholine
CID 123186348
[5-(3-morpholin-4-ylphenyl)-3-pyridinyl]boronic acid
CID 67451819
4-(N-methyl-3-morpholin-4-ylanilino)phenol
CID 118954582
1-(3-morpholin-4-ylphenyl)propan-2-amine
CID 117314833
6-(3-morpholin-4-ylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353808
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545940

Frequently Asked Questions

What is the IUPAC name of 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 177489156) is 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is C1=CC=CC=1c1cccc(N2CCOCCOCCOCCOCC2)c1.
What is the InChIKey of 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is OUVCTERYMDGMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-5-19(4-1)20-6-3-7-21(18-20)22-8-10-23-12-14-25-16-17-26-15-13-24-11-9-22/h1-4,6-7,18H,8-17H2.
What are the key properties of 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 357.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-cyclopenta-1,2,4-trien-1-ylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 177489156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).