4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol

C21H19NO2 — CID 25033728

IUPAC4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O
InChIInChI=1S/C21H19NO2/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14/h4-13,18,23-24H,1-3H2
InChIKeyHTEXZKDDTGXQAQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.63
Rot. Bonds2

About 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol

4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol (PubChem CID 25033728) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol
PubChem CID25033728
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O
InChIInChI=1S/C21H19NO2/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14/h4-13,18,23-24H,1-3H2
InChIKeyHTEXZKDDTGXQAQ-UHFFFAOYSA-N
XLogP4.63
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol (CID 25033728) is 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol is Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O.
What is the InChIKey of 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol?
The InChIKey is HTEXZKDDTGXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14/h4-13,18,23-24H,1-3H2.
What are the key properties of 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol?
4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 25033728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).