(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole

C44H57N3O3 — CID 102176871

IUPAC(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
SMILESCCC1(CC)OC(c2cc(C3=N[C@@H](C(C)C)C(CC)(CC)O3)cc(C3=N[C@@H](C(C)C)C(c4ccccc4)(c4ccccc4)O3)c2)=N[C@H]1C(C)C
InChIInChI=1S/C44H57N3O3/c1-11-42(12-2)36(28(5)6)45-39(48-42)31-25-32(40-46-37(29(7)8)43(13-3,14-4)49-40)27-33(26-31)41-47-38(30(9)10)44(50-41,34-21-17-15-18-22-34)35-23-19-16-20-24-35/h15-30,36-38H,11-14H2,1-10H3/t36-,37-,38-/m0/s1
InChIKeyCHWDIQKOSDFEBD-QXUSSCGESA-N
MW675.96 g/mol
LogP10.15
Rot. Bonds12

About (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole

(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole (PubChem CID 102176871) has the molecular formula C44H57N3O3 and a molecular weight of 675.96 g/mol. Its IUPAC name is (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
PubChem CID102176871
Molecular FormulaC44H57N3O3
Molecular Weight675.96 g/mol
Exact Mass675.44
IUPAC Name(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
SMILESCCC1(CC)OC(c2cc(C3=N[C@@H](C(C)C)C(CC)(CC)O3)cc(C3=N[C@@H](C(C)C)C(c4ccccc4)(c4ccccc4)O3)c2)=N[C@H]1C(C)C
InChIInChI=1S/C44H57N3O3/c1-11-42(12-2)36(28(5)6)45-39(48-42)31-25-32(40-46-37(29(7)8)43(13-3,14-4)49-40)27-33(26-31)41-47-38(30(9)10)44(50-41,34-21-17-15-18-22-34)35-23-19-16-20-24-35/h15-30,36-38H,11-14H2,1-10H3/t36-,37-,38-/m0/s1
InChIKeyCHWDIQKOSDFEBD-QXUSSCGESA-N
XLogP10.15
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.96
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-[2-[(4S)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]propan-2-yl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 11376555
(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 122369541
(4R)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 174626798
(4R)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11300512
(4R)-2-[[(4R)-5,5-bis(2-methylphenyl)-4-propan-2-yl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(2-methylphenyl)-4-propan-2-yl-4H-1,3-oxazole;dibromonickel
CID 87319807
3-(2-methylbutyl)-2,2-diphenyloxirane
CID 134204975
(4S)-2-(2-bromophenyl)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazole
CID 102050789
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
2-[(4R)-4-(methylsulfanylmethyl)-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenol
CID 136843956
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 101117326
(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole
CID 138376262

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The IUPAC name of (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole (CID 102176871) is (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole.
What is the SMILES notation for (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The canonical SMILES for (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole is CCC1(CC)OC(c2cc(C3=N[C@@H](C(C)C)C(CC)(CC)O3)cc(C3=N[C@@H](C(C)C)C(c4ccccc4)(c4ccccc4)O3)c2)=N[C@H]1C(C)C.
What is the InChIKey of (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The InChIKey is CHWDIQKOSDFEBD-QXUSSCGESA-N. The full InChI is InChI=1S/C44H57N3O3/c1-11-42(12-2)36(28(5)6)45-39(48-42)31-25-32(40-46-37(29(7)8)43(13-3,14-4)49-40)27-33(26-31)41-47-38(30(9)10)44(50-41,34-21-17-15-18-22-34)35-23-19-16-20-24-35/h15-30,36-38H,11-14H2,1-10H3/t36-,37-,38-/m0/s1.
What are the key properties of (4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole has a molecular weight of 675.96 g/mol, XLogP of 10.15, 12 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)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole is sourced from PubChem (CID 102176871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).