bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol

C50H79NO6 — CID 21125852

IUPACbis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H15NO2.2C16H32O2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1-12,18,20-21H;2*2-15H2,1H3,(H,17,18)
InChIKeyNLEQKYACRLBTLF-UHFFFAOYSA-N
MW790.18 g/mol
LogP14.78
Rot. Bonds31

About bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol

bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol (PubChem CID 21125852) has the molecular formula C50H79NO6 and a molecular weight of 790.18 g/mol. Its IUPAC name is bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Namebis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
PubChem CID21125852
Molecular FormulaC50H79NO6
Molecular Weight790.18 g/mol
Exact Mass789.59
IUPAC Namebis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
InChIInChI=1S/C18H15NO2.2C16H32O2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1-12,18,20-21H;2*2-15H2,1H3,(H,17,18)
InChIKeyNLEQKYACRLBTLF-UHFFFAOYSA-N
XLogP14.78
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 514.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;octadecanoic acid;phenol
CID 173411979
2-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]acetic acid
CID 155797235
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CID 71491789
2-pyridin-2-yldodecan-3-one
CID 66446795
nonanoic acid;quinoline
CID 173189008
4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenol
CID 71113745
3-pyridin-2-yldecan-4-one
CID 151300777
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
4-aminophenol;dodecanoic acid
CID 157063847
cumene;octanoic acid
CID 174815768
bis(nonanoic acid);pyrimidin-2-amine
CID 139195998

Frequently Asked Questions

What is the IUPAC name of bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol (CID 21125852) is bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1.
What is the InChIKey of bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol?
The InChIKey is NLEQKYACRLBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.2C16H32O2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1-12,18,20-21H;2*2-15H2,1H3,(H,17,18).
What are the key properties of bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol?
bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol has a molecular weight of 790.18 g/mol, XLogP of 14.78, 31 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 21125852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).