(R,S)-BisPh-mebBox

C31H26N2O2 — CID 3701334

IUPAC2-[(4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
SMILESC1=CC=C(C=C1)C2C(OC(=N2)CC3=NC(C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChIInChI=1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2
InChIKeyBVEHHQYXICTXGR-UHFFFAOYSA-N
MW458.50 g/mol
LogP6.00
Rot. Bonds6

About (R,S)-BisPh-mebBox

(R,S)-BisPh-mebBox (PubChem CID 3701334) has the molecular formula C31H26N2O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(R,S)-BisPh-mebBox
PubChem CID3701334
Molecular FormulaC31H26N2O2
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name2-[(4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
SMILESC1=CC=C(C=C1)C2C(OC(=N2)CC3=NC(C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChIInChI=1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2
InChIKeyBVEHHQYXICTXGR-UHFFFAOYSA-N
XLogP6.00
TPSA43.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity677

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S,4'R,5'S)-2,2'-Methylenebis(4,5-diphenyl-2-oxazoline)
CID 2818124
(S,S)-2,2'-Methylenebis(4-phenyl-2-oxazoline)
CID 736684
(4R,4'R,5S,5'S)-2,2'-(1-Methylethylidene)bis(4,5-dihydro-4,5-diphenyloxazole)
CID 15358971
(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
2-Methyl-4,5-diphenyl-4,5-dihydrooxazole
CID 583045
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
copper;(4R,5S)-2-[2-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;bis(trifluoromethanesulfonate)
CID 15953435
(4R,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907
(4R,5R)-2-(2-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 101797567
(4R,5R)-2-(3-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 101797569
(2S)-N-benzhydryl-N-benzyl-3-fluoro-2-phenylmethoxypropan-1-amine
CID 176439000
(4R,5S)-4,5-diphenyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 177851342

Frequently Asked Questions

What is the IUPAC name of (R,S)-BisPh-mebBox?
The IUPAC name of (R,S)-BisPh-mebBox (CID 3701334) is 2-[(4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (R,S)-BisPh-mebBox?
The canonical SMILES for (R,S)-BisPh-mebBox is C1=CC=C(C=C1)C2C(OC(=N2)CC3=NC(C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6.
What is the InChIKey of (R,S)-BisPh-mebBox?
The InChIKey is BVEHHQYXICTXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2.
What are the key properties of (R,S)-BisPh-mebBox?
(R,S)-BisPh-mebBox has a molecular weight of 458.50 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R,S)-BisPh-mebBox is sourced from PubChem (CID 3701334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).