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

C28H27N3O2 — CID 20828740

IUPAC6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CCc1ccncc1
InChIInChI=1S/C28H27N3O2/c32-25-8-4-7-22-23(25)11-12-26(24(22)10-9-20-13-15-29-16-14-20)33-27(19-28-30-17-18-31-28)21-5-2-1-3-6-21/h1-3,5-6,11-18,27H,4,7-10,19H2,(H,30,31)/t27-/m0/s1
InChIKeyDBGAIRLMXFKOKF-MHZLTWQESA-N
MW437.54 g/mol
LogP5.47
Rot. Bonds8

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

6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828740) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828740
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CCc1ccncc1
InChIInChI=1S/C28H27N3O2/c32-25-8-4-7-22-23(25)11-12-26(24(22)10-9-20-13-15-29-16-14-20)33-27(19-28-30-17-18-31-28)21-5-2-1-3-6-21/h1-3,5-6,11-18,27H,4,7-10,19H2,(H,30,31)/t27-/m0/s1
InChIKeyDBGAIRLMXFKOKF-MHZLTWQESA-N
XLogP5.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 20828740) is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CCc1ccncc1.
What is the InChIKey of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is DBGAIRLMXFKOKF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N3O2/c32-25-8-4-7-22-23(25)11-12-26(24(22)10-9-20-13-15-29-16-14-20)33-27(19-28-30-17-18-31-28)21-5-2-1-3-6-21/h1-3,5-6,11-18,27H,4,7-10,19H2,(H,30,31)/t27-/m0/s1.
What are the key properties of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one?
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 437.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).