pyrene;2-pyridin-4-ylhexanoic acid

C27H25NO2 — CID 175281888

IUPACpyrene;2-pyridin-4-ylhexanoic acid
SMILESCCCCC(C(=O)O)c1ccncc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C11H15NO2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-10(11(13)14)9-5-7-12-8-6-9/h1-10H;5-8,10H,2-4H2,1H3,(H,13,14)
InChIKeyBUGTZJIZMSEICN-UHFFFAOYSA-N
MW395.50 g/mol
LogP7.02
Rot. Bonds5

About pyrene;2-pyridin-4-ylhexanoic acid

pyrene;2-pyridin-4-ylhexanoic acid (PubChem CID 175281888) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is pyrene;2-pyridin-4-ylhexanoic acid.

Molecular Properties

Compound Namepyrene;2-pyridin-4-ylhexanoic acid
PubChem CID175281888
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Namepyrene;2-pyridin-4-ylhexanoic acid
SMILESCCCCC(C(=O)O)c1ccncc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C11H15NO2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-10(11(13)14)9-5-7-12-8-6-9/h1-10H;5-8,10H,2-4H2,1H3,(H,13,14)
InChIKeyBUGTZJIZMSEICN-UHFFFAOYSA-N
XLogP7.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)-5-oxo-2-pyridin-4-ylpentanoic acid
CID 112515614
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
CID 117246613
2-(4-fluorophenyl)heptanoic acid
CID 79435490
pyrene;tetradecanoic acid
CID 161467828
decanoic acid;pyrene
CID 87535233
4-[(5S,6S)-6-pyridin-4-yldecan-5-yl]pyridine
CID 125129263
2-[3-(hydroxymethyl)quinolin-2-yl]hexanoic acid
CID 176897320
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-naphthalen-1-yldodecanoic acid
CID 23333439

Frequently Asked Questions

What is the IUPAC name of pyrene;2-pyridin-4-ylhexanoic acid?
The IUPAC name of pyrene;2-pyridin-4-ylhexanoic acid (CID 175281888) is pyrene;2-pyridin-4-ylhexanoic acid.
What is the SMILES notation for pyrene;2-pyridin-4-ylhexanoic acid?
The canonical SMILES for pyrene;2-pyridin-4-ylhexanoic acid is CCCCC(C(=O)O)c1ccncc1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of pyrene;2-pyridin-4-ylhexanoic acid?
The InChIKey is BUGTZJIZMSEICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C11H15NO2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-3-4-10(11(13)14)9-5-7-12-8-6-9/h1-10H;5-8,10H,2-4H2,1H3,(H,13,14).
What are the key properties of pyrene;2-pyridin-4-ylhexanoic acid?
pyrene;2-pyridin-4-ylhexanoic acid has a molecular weight of 395.50 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;2-pyridin-4-ylhexanoic acid is sourced from PubChem (CID 175281888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).