[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate

C36H49NO3 — CID 139624062

IUPAC[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-30-17-20-33(21-18-30)36(38)40-34-24-22-32(23-25-34)35-26-19-31(28-37-35)29-39-27-15-13-10-8-6-4-2/h17-26,28H,3-16,27,29H2,1-2H3
InChIKeyYAVYDBOHGWTJNK-UHFFFAOYSA-N
MW543.79 g/mol
LogP10.14
Rot. Bonds20

About [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate

[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate (PubChem CID 139624062) has the molecular formula C36H49NO3 and a molecular weight of 543.79 g/mol. Its IUPAC name is [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate.

Molecular Properties

Compound Name[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
PubChem CID139624062
Molecular FormulaC36H49NO3
Molecular Weight543.79 g/mol
Exact Mass543.37
IUPAC Name[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-30-17-20-33(21-18-30)36(38)40-34-24-22-32(23-25-34)35-26-19-31(28-37-35)29-39-27-15-13-10-8-6-4-2/h17-26,28H,3-16,27,29H2,1-2H3
InChIKeyYAVYDBOHGWTJNK-UHFFFAOYSA-N
XLogP10.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
CID 139624226
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232

Frequently Asked Questions

What is the IUPAC name of [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate?
The IUPAC name of [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate (CID 139624062) is [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate.
What is the SMILES notation for [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate?
The canonical SMILES for [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCCCCCCCC)cn3)cc2)cc1.
What is the InChIKey of [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate?
The InChIKey is YAVYDBOHGWTJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-30-17-20-33(21-18-30)36(38)40-34-24-22-32(23-25-34)35-26-19-31(28-37-35)29-39-27-15-13-10-8-6-4-2/h17-26,28H,3-16,27,29H2,1-2H3.
What are the key properties of [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate?
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate has a molecular weight of 543.79 g/mol, XLogP of 10.14, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate is sourced from PubChem (CID 139624062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).