5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde

C22H27NO2 — CID 141035605

IUPAC5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde
SMILESCOc1cnc(C=O)c(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C22H27NO2/c1-14-9-18-19(22(4,5)8-7-21(18,2)3)11-16(14)17-10-15(25-6)12-23-20(17)13-24/h9-13H,7-8H2,1-6H3
InChIKeyRXTRURJZZWIKNQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.23
Rot. Bonds3

About 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde

5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde (PubChem CID 141035605) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde
PubChem CID141035605
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde
SMILESCOc1cnc(C=O)c(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C22H27NO2/c1-14-9-18-19(22(4,5)8-7-21(18,2)3)11-16(14)17-10-15(25-6)12-23-20(17)13-24/h9-13H,7-8H2,1-6H3
InChIKeyRXTRURJZZWIKNQ-UHFFFAOYSA-N
XLogP5.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde (CID 141035605) is 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde is COc1cnc(C=O)c(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde?
The InChIKey is RXTRURJZZWIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-14-9-18-19(22(4,5)8-7-21(18,2)3)11-16(14)17-10-15(25-6)12-23-20(17)13-24/h9-13H,7-8H2,1-6H3.
What are the key properties of 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde?
5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde has a molecular weight of 337.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 141035605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).