2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid

C24H19NO2 — CID 174510876

IUPAC2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)c1
InChIInChI=1S/C24H19NO2/c26-24(27)16-11-12-25-23(13-16)22-14-21-17-6-2-1-5-15(17)9-10-20(21)18-7-3-4-8-19(18)22/h3-4,7-14H,1-2,5-6H2,(H,26,27)
InChIKeyAPKXQGRDPVPCKI-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.63
Rot. Bonds2

About 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid

2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid (PubChem CID 174510876) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid
PubChem CID174510876
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)c1
InChIInChI=1S/C24H19NO2/c26-24(27)16-11-12-25-23(13-16)22-14-21-17-6-2-1-5-15(17)9-10-20(21)18-7-3-4-8-19(18)22/h3-4,7-14H,1-2,5-6H2,(H,26,27)
InChIKeyAPKXQGRDPVPCKI-UHFFFAOYSA-N
XLogP5.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.63
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

azanium 2-(4-carboxy-2-pyridinyl)quinoline-4-carboxylic acid
CID 101438368
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
6-(2-phenylethenyl)-1,2,3,4-tetrahydrochrysene
CID 174377678
quinoline;1,2,3,4-tetrahydrochrysen-6-ol
CID 175313844
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium
CID 59748498
2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174280624
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174828301

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid (CID 174510876) is 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)c1.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid?
The InChIKey is APKXQGRDPVPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c26-24(27)16-11-12-25-23(13-16)22-14-21-17-6-2-1-5-15(17)9-10-20(21)18-7-3-4-8-19(18)22/h3-4,7-14H,1-2,5-6H2,(H,26,27).
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid?
2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 174510876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).