octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine

C38H55NO5 — CID 175424671

IUPACoctadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
SMILESCC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H19NO3.C18H36O2/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-14,16H,15H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyBNDSTHKLLWFAPH-UHFFFAOYSA-N
MW605.86 g/mol
LogP11.05
Rot. Bonds23

About octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine

octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine (PubChem CID 175424671) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine.

Molecular Properties

Compound Nameoctadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
PubChem CID175424671
Molecular FormulaC38H55NO5
Molecular Weight605.86 g/mol
Exact Mass605.41
IUPAC Nameoctadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
SMILESCC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H19NO3.C18H36O2/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-14,16H,15H2,1H3;2-17H2,1H3,(H,19,20)
InChIKeyBNDSTHKLLWFAPH-UHFFFAOYSA-N
XLogP11.05
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenoxypropan-2-yloxy)pyridine
CID 67893782
phenoxybenzene;tetradecanoic acid
CID 175422794
2-[1-[4-(3-methoxyphenoxy)phenoxy]propan-2-yloxy]pyridine
CID 13386745
2-[1-[4-[4-(1,2,4-triazol-1-yl)phenoxy]phenoxy]propan-2-yloxy]pyridine
CID 155936378
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
2-phenoxypropyl octanoate
CID 73080448
2-butoxypyridine;carbonic acid
CID 159061563
2-pyridin-2-yldodecan-3-one
CID 66446795
pyridin-2-yl hexadecanoate;hydrochloride
CID 70209736
2-[1-[4-(4-fluorophenoxy)phenoxy]butan-2-yloxy]pyridine
CID 22247739
nonanoic acid;quinoline
CID 173189008
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The IUPAC name of octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine (CID 175424671) is octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine.
What is the SMILES notation for octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The canonical SMILES for octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine is CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
The InChIKey is BNDSTHKLLWFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C18H36O2/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-14,16H,15H2,1H3;2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine?
octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine has a molecular weight of 605.86 g/mol, XLogP of 11.05, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine is sourced from PubChem (CID 175424671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).