(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C28H44N2O2 — CID 135016892

IUPAC(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C28H44N2O2/c1-17(2)23-15-31-25(29-23)22(26-30-24(16-32-26)18(3)4)13-19-11-20(27(5,6)7)14-21(12-19)28(8,9)10/h11-12,14,17-18,22-24H,13,15-16H2,1-10H3/t23-,24-/m1/s1
InChIKeySGNOXIPGTANBPK-DNQXCXABSA-N
MW440.67 g/mol
LogP6.35
Rot. Bonds6

About (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 135016892) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID135016892
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C28H44N2O2/c1-17(2)23-15-31-25(29-23)22(26-30-24(16-32-26)18(3)4)13-19-11-20(27(5,6)7)14-21(12-19)28(8,9)10/h11-12,14,17-18,22-24H,13,15-16H2,1-10H3/t23-,24-/m1/s1
InChIKeySGNOXIPGTANBPK-DNQXCXABSA-N
XLogP6.35
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
(R(R*,R*))-(+)-2,2'-(isopropylidenebis(4-benzyl-2-oxazoline)
CID 4660577
2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane
CID 11125615
(4S)-4-tert-butyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 12025113
(S)-4-Isopropyl-2-phenethyl-4,5-dihydrooxazole
CID 13435839
(4S,4'S)-2,2'-[2-Phenyl-1-(phenylmethyl)ethylidene]bis[4-(1-methylethyl)-4,5-dihydrooxazole
CID 11258629
(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
CID 11426795
(4S,4'S)-2,2'-(1-Phenylpropane-2,2-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
CID 25265875
(4R)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 60125208
(4S,4'S)-2,2'-(1,3-Diphenylpropane-2,2-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)
CID 101170637
(4S,4'S)-2,2'-(1,3-Bis(4-(tert-butyl)phenyl)propane-2,2-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
CID 101583623

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 135016892) is (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(C(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2=N[C@@H](C(C)C)CO2)=N1.
What is the InChIKey of (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is SGNOXIPGTANBPK-DNQXCXABSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-17(2)23-15-31-25(29-23)22(26-30-24(16-32-26)18(3)4)13-19-11-20(27(5,6)7)14-21(12-19)28(8,9)10/h11-12,14,17-18,22-24H,13,15-16H2,1-10H3/t23-,24-/m1/s1.
What are the key properties of (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 440.67 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-(3,5-ditert-butylphenyl)-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135016892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).