(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole

C27H25NO2 — CID 134999744

IUPAC(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C([C@H]2c3ccccc3C=C[C@@H]2c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H25NO2/c1-29-18-24-26(21-13-6-3-7-14-21)30-27(28-24)25-22-15-9-8-12-20(22)16-17-23(25)19-10-4-2-5-11-19/h2-17,23-26H,18H2,1H3/t23-,24+,25+,26+/m1/s1
InChIKeyLXOOHRQLYPEWSI-RSYZFUPGSA-N
MW395.50 g/mol
LogP5.77
Rot. Bonds5

About (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 134999744) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole
PubChem CID134999744
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C([C@H]2c3ccccc3C=C[C@@H]2c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H25NO2/c1-29-18-24-26(21-13-6-3-7-14-21)30-27(28-24)25-22-15-9-8-12-20(22)16-17-23(25)19-10-4-2-5-11-19/h2-17,23-26H,18H2,1H3/t23-,24+,25+,26+/m1/s1
InChIKeyLXOOHRQLYPEWSI-RSYZFUPGSA-N
XLogP5.77
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole (CID 134999744) is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C([C@H]2c3ccccc3C=C[C@@H]2c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is LXOOHRQLYPEWSI-RSYZFUPGSA-N. The full InChI is InChI=1S/C27H25NO2/c1-29-18-24-26(21-13-6-3-7-14-21)30-27(28-24)25-22-15-9-8-12-20(22)16-17-23(25)19-10-4-2-5-11-19/h2-17,23-26H,18H2,1H3/t23-,24+,25+,26+/m1/s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 395.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(1R,2S)-2-phenyl-1,2-dihydronaphthalen-1-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134999744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).