6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol

C18H17NO4 — CID 145204958

IUPAC6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol
SMILESOCOc1ccc2c(O)c(O)ccc2c1CCc1ccccn1
InChIInChI=1S/C18H17NO4/c20-11-23-17-9-7-15-13(6-8-16(21)18(15)22)14(17)5-4-12-3-1-2-10-19-12/h1-3,6-10,20-22H,4-5,11H2
InChIKeyZKVRONRQGSDBPK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.76
Rot. Bonds5

About 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol

6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol (PubChem CID 145204958) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol.

Molecular Properties

Compound Name6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol
PubChem CID145204958
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol
SMILESOCOc1ccc2c(O)c(O)ccc2c1CCc1ccccn1
InChIInChI=1S/C18H17NO4/c20-11-23-17-9-7-15-13(6-8-16(21)18(15)22)14(17)5-4-12-3-1-2-10-19-12/h1-3,6-10,20-22H,4-5,11H2
InChIKeyZKVRONRQGSDBPK-UHFFFAOYSA-N
XLogP2.76
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-4-(2-pyridin-2-ylethyl)phenol
CID 174442425
2-methoxy-4-pyridin-2-ylbutan-1-ol
CID 145217411
6-hydroxy-5-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 22324870
3,6-bis(2-pyridin-2-ylethyl)-1,2,4,5-tetrazine
CID 162747198
trimethoxy(2-pyridin-2-ylethyl)silane
CID 158126739
9-pyridin-2-ylnonan-1-ol
CID 12680899
pyridin-2-ylmethanol;vanadium
CID 176962038
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
2-(2-fluoroethyl)pyridine
CID 23246235
ethane;pyridin-2-ylmethanol
CID 91461493

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol?
The IUPAC name of 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol (CID 145204958) is 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol.
What is the SMILES notation for 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol?
The canonical SMILES for 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol is OCOc1ccc2c(O)c(O)ccc2c1CCc1ccccn1.
What is the InChIKey of 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol?
The InChIKey is ZKVRONRQGSDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-11-23-17-9-7-15-13(6-8-16(21)18(15)22)14(17)5-4-12-3-1-2-10-19-12/h1-3,6-10,20-22H,4-5,11H2.
What are the key properties of 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol?
6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol has a molecular weight of 311.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethoxy)-5-(2-pyridin-2-ylethyl)naphthalene-1,2-diol is sourced from PubChem (CID 145204958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).