1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

C32H26BrCl3N2O2 — CID 58079807

IUPAC1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(O)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1
InChIInChI=1S/C32H26BrCl3N2O2/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(37-40-31)22-12-13-24(25(33)14-22)32(39)18-38(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30,39H,17-19H2,1H3
InChIKeySXQNUBRQCSGRQF-UHFFFAOYSA-N
MW656.84 g/mol
LogP8.74
Rot. Bonds6

About 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 58079807) has the molecular formula C32H26BrCl3N2O2 and a molecular weight of 656.84 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
PubChem CID58079807
Molecular FormulaC32H26BrCl3N2O2
Molecular Weight656.84 g/mol
Exact Mass654.02
IUPAC Name1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(O)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1
InChIInChI=1S/C32H26BrCl3N2O2/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(37-40-31)22-12-13-24(25(33)14-22)32(39)18-38(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30,39H,17-19H2,1H3
InChIKeySXQNUBRQCSGRQF-UHFFFAOYSA-N
XLogP8.74
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The IUPAC name of 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 58079807) is 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.
What is the SMILES notation for 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The canonical SMILES for 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(O)CN(C(c4ccccc4)c4ccccc4)C3)c(Br)c2)=NO1.
What is the InChIKey of 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The InChIKey is SXQNUBRQCSGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrCl3N2O2/c1-31(23-15-26(34)29(36)27(35)16-23)17-28(37-40-31)22-12-13-24(25(33)14-22)32(39)18-38(19-32)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-16,30,39H,17-19H2,1H3.
What are the key properties of 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 656.84 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 58079807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).