2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole

C44H44N2O2 — CID 135250642

IUPAC2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole
SMILESCCC1(CC)COC(c2ccc(-c3cc(-c4ccc(C5=NC(CC)(CC)CO5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)cc2)=N1
InChIInChI=1S/C44H44N2O2/c1-5-43(6-2)29-47-41(45-43)36-22-18-34(19-23-36)39-26-38(33-16-14-32(15-17-33)31-12-10-9-11-13-31)27-40(28-39)35-20-24-37(25-21-35)42-46-44(7-3,8-4)30-48-42/h9-28H,5-8,29-30H2,1-4H3
InChIKeyYMWNQNYNKNISIR-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.03
Rot. Bonds10

About 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole

2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole (PubChem CID 135250642) has the molecular formula C44H44N2O2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole
PubChem CID135250642
Molecular FormulaC44H44N2O2
Molecular Weight632.85 g/mol
Exact Mass632.34
IUPAC Name2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole
SMILESCCC1(CC)COC(c2ccc(-c3cc(-c4ccc(C5=NC(CC)(CC)CO5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)cc2)=N1
InChIInChI=1S/C44H44N2O2/c1-5-43(6-2)29-47-41(45-43)36-22-18-34(19-23-36)39-26-38(33-16-14-32(15-17-33)31-12-10-9-11-13-31)27-40(28-39)35-20-24-37(25-21-35)42-46-44(7-3,8-4)30-48-42/h9-28H,5-8,29-30H2,1-4H3
InChIKeyYMWNQNYNKNISIR-UHFFFAOYSA-N
XLogP11.03
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-ethyl-2-[4-[4-ethyl-4-(hydroxymethyl)-5H-1,3-oxazol-2-yl]phenyl]-5H-1,3-oxazol-4-yl]methanol
CID 71388894
2-[3-[3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole;2-[3-[6-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole;2-[4-[6-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 159653290
ethyl 3-[(4S)-4-(hydroxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 102181640
(4S)-4-ethyl-2-methyl-4-[[2-methyl-3-(4-phenylphenyl)phenyl]methyl]-5H-1,3-oxazole
CID 71079519
2-[3-[2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-6-(3,5-diphenylphenyl)pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250578
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
ethane;1,3,5-triphenylbenzene
CID 142123051
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
4-(1,3-dihydrotetrazol-2-ylmethyl)-4-phenyl-2-(4-phenylphenyl)-5H-1,3-oxazole
CID 155672446
(5-methyl-2-phenyl-4,6-dihydro-1,3-oxazin-5-yl)methanol
CID 11745783

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole (CID 135250642) is 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole is CCC1(CC)COC(c2ccc(-c3cc(-c4ccc(C5=NC(CC)(CC)CO5)cc4)cc(-c4ccc(-c5ccccc5)cc4)c3)cc2)=N1.
What is the InChIKey of 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole?
The InChIKey is YMWNQNYNKNISIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O2/c1-5-43(6-2)29-47-41(45-43)36-22-18-34(19-23-36)39-26-38(33-16-14-32(15-17-33)31-12-10-9-11-13-31)27-40(28-39)35-20-24-37(25-21-35)42-46-44(7-3,8-4)30-48-42/h9-28H,5-8,29-30H2,1-4H3.
What are the key properties of 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole?
2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole has a molecular weight of 632.85 g/mol, XLogP of 11.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).