ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile

C32H44N2O2 — CID 144928152

IUPACethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile
SMILESCC.CCCN(CC)c1ccc2cc(-c3cccc(OC(C)(C)CCOC(C)C)c3C#N)ccc2c1
InChIInChI=1S/C30H38N2O2.C2H6/c1-7-17-32(8-2)26-15-14-23-19-25(13-12-24(23)20-26)27-10-9-11-29(28(27)21-31)34-30(5,6)16-18-33-22(3)4;1-2/h9-15,19-20,22H,7-8,16-18H2,1-6H3;1-2H3
InChIKeyGSZJRSFMCMOIHL-UHFFFAOYSA-N
MW488.72 g/mol
LogP8.61
Rot. Bonds11

About ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile

ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile (PubChem CID 144928152) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile.

Molecular Properties

Compound Nameethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile
PubChem CID144928152
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Nameethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile
SMILESCC.CCCN(CC)c1ccc2cc(-c3cccc(OC(C)(C)CCOC(C)C)c3C#N)ccc2c1
InChIInChI=1S/C30H38N2O2.C2H6/c1-7-17-32(8-2)26-15-14-23-19-25(13-12-24(23)20-26)27-10-9-11-29(28(27)21-31)34-30(5,6)16-18-33-22(3)4;1-2/h9-15,19-20,22H,7-8,16-18H2,1-6H3;1-2H3
InChIKeyGSZJRSFMCMOIHL-UHFFFAOYSA-N
XLogP8.61
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile?
The IUPAC name of ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile (CID 144928152) is ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile.
What is the SMILES notation for ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile?
The canonical SMILES for ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile is CC.CCCN(CC)c1ccc2cc(-c3cccc(OC(C)(C)CCOC(C)C)c3C#N)ccc2c1.
What is the InChIKey of ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile?
The InChIKey is GSZJRSFMCMOIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2.C2H6/c1-7-17-32(8-2)26-15-14-23-19-25(13-12-24(23)20-26)27-10-9-11-29(28(27)21-31)34-30(5,6)16-18-33-22(3)4;1-2/h9-15,19-20,22H,7-8,16-18H2,1-6H3;1-2H3.
What are the key properties of ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile?
ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile has a molecular weight of 488.72 g/mol, XLogP of 8.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-[ethyl(propyl)amino]naphthalen-2-yl]-6-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybenzonitrile is sourced from PubChem (CID 144928152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).