4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole

C39H39N3O3 — CID 135032037

IUPAC4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1c(CC2=NC(c3ccccc3)CO2)c(C)c(CC2=N[C@@H](c3ccccc3)CO2)c(C)c1CC1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C39H39N3O3/c1-25-31(19-37-40-34(22-43-37)28-13-7-4-8-14-28)26(2)33(21-39-42-36(24-45-39)30-17-11-6-12-18-30)27(3)32(25)20-38-41-35(23-44-38)29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3/t34-,35-,36?/m1/s1
InChIKeyZJXMXDZUQDMNDY-CLDIWPSMSA-N
MW597.76 g/mol
LogP7.75
Rot. Bonds9

About 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole

4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 135032037) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID135032037
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC Name4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1c(CC2=NC(c3ccccc3)CO2)c(C)c(CC2=N[C@@H](c3ccccc3)CO2)c(C)c1CC1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C39H39N3O3/c1-25-31(19-37-40-34(22-43-37)28-13-7-4-8-14-28)26(2)33(21-39-42-36(24-45-39)30-17-11-6-12-18-30)27(3)32(25)20-38-41-35(23-44-38)29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3/t34-,35-,36?/m1/s1
InChIKeyZJXMXDZUQDMNDY-CLDIWPSMSA-N
XLogP7.75
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(4S,4'S)-2,2'-(1,3-Bis[4-(t-butyl)phenyl)propane-2,2-diyl]bis(4-phenyl-4,5-dihydrooxazole) (S)-BTBBPh-SaBOX
CID 71608540
(4S)-4-naphthalen-1-yl-2-[2-[(4S)-4-naphthalen-1-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10982944
(4S)-4-naphthalen-2-yl-2-[2-[(4S)-4-naphthalen-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 11144576
(4R)-4-naphthalen-1-yl-2-[2-[(4R)-4-naphthalen-1-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 101762723
(4S)-2-[1,1,1',1',6,6'-hexamethyl-4'-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[2H-indene]-4-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 154708471
(1R)-2,2'-Bis((S)-4-phenyl-4,5-dihydrooxazol-2-yl)-1,1'-binaphthalene
CID 10325111
(4S)-2-[3-methyl-2-[2-methyl-6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10648130
(1S,2S)-1,2-Bis((S)-4-phenyl-4,5-dihydrooxazol-2-yl)cyclohexane
CID 11372252
(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-dihydrophenalen-2-yl]-4,5-dihydro-1,3-oxazole
CID 45258310
(4S)-4-phenyl-2-[[2,4,6-triethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 101074954
(4S)-2-[2,2-diphenyl-1-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 101549646
(4S,4'S)-2,2'-Bis(naphthalen-2-ylmethyl)-4,4',5,5'-tetrahydro-4,4'-bioxazole
CID 102430602

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole (CID 135032037) is 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole is Cc1c(CC2=NC(c3ccccc3)CO2)c(C)c(CC2=N[C@@H](c3ccccc3)CO2)c(C)c1CC1=N[C@@H](c2ccccc2)CO1.
What is the InChIKey of 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ZJXMXDZUQDMNDY-CLDIWPSMSA-N. The full InChI is InChI=1S/C39H39N3O3/c1-25-31(19-37-40-34(22-43-37)28-13-7-4-8-14-28)26(2)33(21-39-42-36(24-45-39)30-17-11-6-12-18-30)27(3)32(25)20-38-41-35(23-44-38)29-15-9-5-10-16-29/h4-18,34-36H,19-24H2,1-3H3/t34-,35-,36?/m1/s1.
What are the key properties of 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole?
4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 597.76 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[2,4,6-trimethyl-3,5-bis[[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135032037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).