(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

C42H45N3O3 — CID 101074954

IUPAC(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
SMILESCCc1c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c1CC1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C42H45N3O3/c1-4-31-34(22-40-43-37(25-46-40)28-16-10-7-11-17-28)32(5-2)36(24-42-45-39(27-48-42)30-20-14-9-15-21-30)33(6-3)35(31)23-41-44-38(26-47-41)29-18-12-8-13-19-29/h7-21,37-39H,4-6,22-27H2,1-3H3/t37-,38-,39-/m1/s1
InChIKeyRZJHCPBHRJVFCA-CCUSMBMVSA-N
MW639.84 g/mol
LogP8.51
Rot. Bonds12

About (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

(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 (PubChem CID 101074954) has the molecular formula C42H45N3O3 and a molecular weight of 639.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101074954
Molecular FormulaC42H45N3O3
Molecular Weight639.84 g/mol
Exact Mass639.35
IUPAC Name(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
SMILESCCc1c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c1CC1=N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C42H45N3O3/c1-4-31-34(22-40-43-37(25-46-40)28-16-10-7-11-17-28)32(5-2)36(24-42-45-39(27-48-42)30-20-14-9-15-21-30)33(6-3)35(31)23-41-44-38(26-47-41)29-18-12-8-13-19-29/h7-21,37-39H,4-6,22-27H2,1-3H3/t37-,38-,39-/m1/s1
InChIKeyRZJHCPBHRJVFCA-CCUSMBMVSA-N
XLogP8.51
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

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)-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
(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-(3,5-di-tert-butylphenyl)-4,5-dihydrooxazole)
CID 102481349

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c(CC2=N[C@@H](c3ccccc3)CO2)c(CC)c1CC1=N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (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?
The InChIKey is RZJHCPBHRJVFCA-CCUSMBMVSA-N. The full InChI is InChI=1S/C42H45N3O3/c1-4-31-34(22-40-43-37(25-46-40)28-16-10-7-11-17-28)32(5-2)36(24-42-45-39(27-48-42)30-20-14-9-15-21-30)33(6-3)35(31)23-41-44-38(26-47-41)29-18-12-8-13-19-29/h7-21,37-39H,4-6,22-27H2,1-3H3/t37-,38-,39-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.84 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101074954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).