ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate

C26H31NO2 — CID 19372829

IUPACethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C26H31NO2/c1-6-29-24(28)14-10-20-8-12-21(27-18-20)11-7-19-9-13-22-23(17-19)26(4,5)16-15-25(22,2)3/h8-9,12-13,17-18H,6,10,14-16H2,1-5H3
InChIKeyJFALICHEEBKCHY-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.33
Rot. Bonds4

About ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate

ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate (PubChem CID 19372829) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
PubChem CID19372829
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Nameethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C26H31NO2/c1-6-29-24(28)14-10-20-8-12-21(27-18-20)11-7-19-9-13-22-23(17-19)26(4,5)16-15-25(22,2)3/h8-9,12-13,17-18H,6,10,14-16H2,1-5H3
InChIKeyJFALICHEEBKCHY-UHFFFAOYSA-N
XLogP5.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate (CID 19372829) is ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate is CCOC(=O)CCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)nc1.
What is the InChIKey of ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate?
The InChIKey is JFALICHEEBKCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-6-29-24(28)14-10-20-8-12-21(27-18-20)11-7-19-9-13-22-23(17-19)26(4,5)16-15-25(22,2)3/h8-9,12-13,17-18H,6,10,14-16H2,1-5H3.
What are the key properties of ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate?
ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate has a molecular weight of 389.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 19372829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).