2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid

C27H38ClNO2 — CID 70441711

IUPAC2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid
SMILESCCCCCCc1ccc(-c2ccc(C(=O)O)c(CCCCCCCCCCl)c2)nc1
InChIInChI=1S/C27H38ClNO2/c1-2-3-4-10-13-22-15-18-26(29-21-22)24-16-17-25(27(30)31)23(20-24)14-11-8-6-5-7-9-12-19-28/h15-18,20-21H,2-14,19H2,1H3,(H,30,31)
InChIKeyNRXJXHRREXBOJX-UHFFFAOYSA-N
MW444.06 g/mol
LogP8.08
Rot. Bonds16

About 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid

2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid (PubChem CID 70441711) has the molecular formula C27H38ClNO2 and a molecular weight of 444.06 g/mol. Its IUPAC name is 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid
PubChem CID70441711
Molecular FormulaC27H38ClNO2
Molecular Weight444.06 g/mol
Exact Mass443.26
IUPAC Name2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid
SMILESCCCCCCc1ccc(-c2ccc(C(=O)O)c(CCCCCCCCCCl)c2)nc1
InChIInChI=1S/C27H38ClNO2/c1-2-3-4-10-13-22-15-18-26(29-21-22)24-16-17-25(27(30)31)23(20-24)14-11-8-6-5-7-9-12-19-28/h15-18,20-21H,2-14,19H2,1H3,(H,30,31)
InChIKeyNRXJXHRREXBOJX-UHFFFAOYSA-N
XLogP8.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-4-(5-pentyl-2-pyridinyl)benzoate
CID 19867210
2-[(2S)-nonan-2-yl]-4-(5-pentyl-2-pyridinyl)benzoic acid
CID 70440597
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
trimethyl-[6-[5-(5-octyl-2-pyridinyl)-2-[4-(5-octyl-2-pyridinyl)-2-(6-trimethylsilylhexyl)phenoxy]phenyl]hexyl]silane
CID 67827662
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
2-[3-(3,5-diphenylphenyl)phenyl]-5-octylpyridine
CID 140867035
2-heptadecylterephthalic acid
CID 19597057
2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
CID 21286197

Frequently Asked Questions

What is the IUPAC name of 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid?
The IUPAC name of 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid (CID 70441711) is 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid is CCCCCCc1ccc(-c2ccc(C(=O)O)c(CCCCCCCCCCl)c2)nc1.
What is the InChIKey of 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid?
The InChIKey is NRXJXHRREXBOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClNO2/c1-2-3-4-10-13-22-15-18-26(29-21-22)24-16-17-25(27(30)31)23(20-24)14-11-8-6-5-7-9-12-19-28/h15-18,20-21H,2-14,19H2,1H3,(H,30,31).
What are the key properties of 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid?
2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid has a molecular weight of 444.06 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chlorononyl)-4-(5-hexyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 70441711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).