5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

C29H26N2O5 — CID 20828749

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc2c(c1)OCO2
InChIInChI=1S/C29H26N2O5/c32-24-8-4-7-21-22(24)10-12-25(23(21)17-33-20-9-11-26-28(15-20)35-18-34-26)36-27(16-29-30-13-14-31-29)19-5-2-1-3-6-19/h1-3,5-6,9-15,27H,4,7-8,16-18H2,(H,30,31)/t27-/m0/s1
InChIKeyYMGKOEQIXOFABW-MHZLTWQESA-N
MW482.54 g/mol
LogP5.60
Rot. Bonds8

About 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828749) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828749
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc2c(c1)OCO2
InChIInChI=1S/C29H26N2O5/c32-24-8-4-7-21-22(24)10-12-25(23(21)17-33-20-9-11-26-28(15-20)35-18-34-26)36-27(16-29-30-13-14-31-29)19-5-2-1-3-6-19/h1-3,5-6,9-15,27H,4,7-8,16-18H2,(H,30,31)/t27-/m0/s1
InChIKeyYMGKOEQIXOFABW-MHZLTWQESA-N
XLogP5.60
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828749) is 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is YMGKOEQIXOFABW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26N2O5/c32-24-8-4-7-21-22(24)10-12-25(23(21)17-33-20-9-11-26-28(15-20)35-18-34-26)36-27(16-29-30-13-14-31-29)19-5-2-1-3-6-19/h1-3,5-6,9-15,27H,4,7-8,16-18H2,(H,30,31)/t27-/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 482.54 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).