ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate

C25H31NO2 — CID 10110154

IUPACethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate
SMILESC=C(c1ccc(C(=O)OCC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-8-28-23(27)18-9-10-22(26-15-18)17(3)19-14-21-20(13-16(19)2)24(4,5)11-12-25(21,6)7/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3
InChIKeyWZBQXHJJWMLVIS-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.98
Rot. Bonds4

About ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate

ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate (PubChem CID 10110154) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate
PubChem CID10110154
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nameethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate
SMILESC=C(c1ccc(C(=O)OCC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-8-28-23(27)18-9-10-22(26-15-18)17(3)19-14-21-20(13-16(19)2)24(4,5)11-12-25(21,6)7/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3
InChIKeyWZBQXHJJWMLVIS-UHFFFAOYSA-N
XLogP5.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate (CID 10110154) is ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate is C=C(c1ccc(C(=O)OCC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate?
The InChIKey is WZBQXHJJWMLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-8-28-23(27)18-9-10-22(26-15-18)17(3)19-14-21-20(13-16(19)2)24(4,5)11-12-25(21,6)7/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3.
What are the key properties of ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate?
ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 10110154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).