2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate

C29H35NO2 — CID 68944659

IUPAC2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(C)c2)cc1
InChIInChI=1S/C29H35NO2/c1-3-4-5-6-7-8-11-24-13-15-25(16-14-24)26-17-18-28(23(2)22-26)29(31)32-21-19-27-12-9-10-20-30-27/h9-10,12-18,20,22H,3-8,11,19,21H2,1-2H3
InChIKeyRZCXNQSDGHCESO-UHFFFAOYSA-N
MW429.60 g/mol
LogP7.36
Rot. Bonds12

About 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate

2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate (PubChem CID 68944659) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
PubChem CID68944659
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(C)c2)cc1
InChIInChI=1S/C29H35NO2/c1-3-4-5-6-7-8-11-24-13-15-25(16-14-24)26-17-18-28(23(2)22-26)29(31)32-21-19-27-12-9-10-20-30-27/h9-10,12-18,20,22H,3-8,11,19,21H2,1-2H3
InChIKeyRZCXNQSDGHCESO-UHFFFAOYSA-N
XLogP7.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one
CID 143394524
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
CID 68946728
2-fluoro-4-(4-heptylphenyl)benzaldehyde;2-(2-methoxyethyl)pyridine
CID 143394531
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
dizinc;N-[[2-[6-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(4-nonylphenyl)phenoxy]hexoxy]-5-(4-nonylphenyl)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 167379208
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
2-undecylpyridine
CID 66882765
2-hexadecylpyridine;hydrate
CID 141211108
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
tridecyl 2-methylbenzoate
CID 530568

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate?
The IUPAC name of 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate (CID 68944659) is 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(C)c2)cc1.
What is the InChIKey of 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate?
The InChIKey is RZCXNQSDGHCESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-3-4-5-6-7-8-11-24-13-15-25(16-14-24)26-17-18-28(23(2)22-26)29(31)32-21-19-27-12-9-10-20-30-27/h9-10,12-18,20,22H,3-8,11,19,21H2,1-2H3.
What are the key properties of 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate?
2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate has a molecular weight of 429.60 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate is sourced from PubChem (CID 68944659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).