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

C39H39N3O3 — CID 102331832

IUPAC(4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c2C2=N[C@@H](C)CO2)cc1
InChIInChI=1S/C39H39N3O3/c1-22-7-13-28(14-8-22)31-34(37-40-25(4)19-43-37)32(29-15-9-23(2)10-16-29)36(39-42-27(6)21-45-39)33(30-17-11-24(3)12-18-30)35(31)38-41-26(5)20-44-38/h7-18,25-27H,19-21H2,1-6H3/t25-,26-,27-/m0/s1
InChIKeyWDMVFVZFDJSEMG-QKDODKLFSA-N
MW597.76 g/mol
LogP8.11
Rot. Bonds6

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

(4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 102331832) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole
PubChem CID102331832
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC Name(4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c2C2=N[C@@H](C)CO2)cc1
InChIInChI=1S/C39H39N3O3/c1-22-7-13-28(14-8-22)31-34(37-40-25(4)19-43-37)32(29-15-9-23(2)10-16-29)36(39-42-27(6)21-45-39)33(30-17-11-24(3)12-18-30)35(31)38-41-26(5)20-44-38/h7-18,25-27H,19-21H2,1-6H3/t25-,26-,27-/m0/s1
InChIKeyWDMVFVZFDJSEMG-QKDODKLFSA-N
XLogP8.11
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4R)-2-[3,5-bis[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole
CID 101364196
2-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-oxazole
CID 22006286
1-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]cyclopropan-1-ol
CID 117309438
(4R)-4-methyl-2-[2,4,5-tris[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 102128598
2-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propan-2-amine
CID 117311370
3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanal
CID 117309392
4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]benzene-1,3-diol
CID 137264882
dimethyl-[2-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
CID 59093598
3-amino-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
CID 117373607
4-methyl-2-[4-(pyrrolidin-2-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 117363098
4-(4-methylphenyl)-2-[3-[4-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533219
3-cyclopropyl-3-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]propanoic acid
CID 117435830

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole (CID 102331832) is (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole is Cc1ccc(-c2c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c(C3=N[C@@H](C)CO3)c(-c3ccc(C)cc3)c2C2=N[C@@H](C)CO2)cc1.
What is the InChIKey of (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is WDMVFVZFDJSEMG-QKDODKLFSA-N. The full InChI is InChI=1S/C39H39N3O3/c1-22-7-13-28(14-8-22)31-34(37-40-25(4)19-43-37)32(29-15-9-23(2)10-16-29)36(39-42-27(6)21-45-39)33(30-17-11-24(3)12-18-30)35(31)38-41-26(5)20-44-38/h7-18,25-27H,19-21H2,1-6H3/t25-,26-,27-/m0/s1.
What are the key properties of (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 597.76 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3,5-bis[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2,4,6-tris(4-methylphenyl)phenyl]-4-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102331832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).