3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol

C29H37NO3 — CID 68946728

IUPAC3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1.OCCc1ccccn1
InChIInChI=1S/C22H28O2.C7H9NO/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2;9-6-4-7-3-1-2-5-8-7/h10-16H,3-9H2,1-2H3,(H,23,24);1-3,5,9H,4,6H2
InChIKeyBRPPEDSJDGZRBT-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.88
Rot. Bonds11

About 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol

3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol (PubChem CID 68946728) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol.

Molecular Properties

Compound Name3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
PubChem CID68946728
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1.OCCc1ccccn1
InChIInChI=1S/C22H28O2.C7H9NO/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2;9-6-4-7-3-1-2-5-8-7/h10-16H,3-9H2,1-2H3,(H,23,24);1-3,5,9H,4,6H2
InChIKeyBRPPEDSJDGZRBT-UHFFFAOYSA-N
XLogP6.88
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
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
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 68944659
1-[4-(4-hexyl-2-methylphenyl)phenyl]ethanone
CID 142228673
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
2-(4-octylphenyl)benzoic acid
CID 23035037
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
3-dodecyl-4-phenylbenzoic acid
CID 19933758
[3-methyl-4-(4-pentylphenyl)phenyl]methanol
CID 134271046
2-undecylpyridine
CID 66882765

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol?
The IUPAC name of 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol (CID 68946728) is 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol.
What is the SMILES notation for 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol?
The canonical SMILES for 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol is CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1.OCCc1ccccn1.
What is the InChIKey of 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol?
The InChIKey is BRPPEDSJDGZRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2.C7H9NO/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22(23)24)16-17(21)2;9-6-4-7-3-1-2-5-8-7/h10-16H,3-9H2,1-2H3,(H,23,24);1-3,5,9H,4,6H2.
What are the key properties of 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol?
3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol has a molecular weight of 447.62 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol is sourced from PubChem (CID 68946728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).