benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate

C44H36N2O4 — CID 57237312

IUPACbenzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(c1ccc(OC(c2ccccc2)c2ccccc2)cc1)N1C[C@@H](/N=C/c2ccccc2)C1=O
InChIInChI=1S/C44H36N2O4/c47-43-39(45-30-32-16-6-1-7-17-32)31-46(43)40(44(48)50-42(36-22-12-4-13-23-36)37-24-14-5-15-25-37)33-26-28-38(29-27-33)49-41(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-30,39-42H,31H2/b45-30+/t39-,40?/m1/s1
InChIKeyDICOIIJRQSNSPO-WZKFCGKZSA-N
MW656.78 g/mol
LogP8.56
Rot. Bonds12

About benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate

benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate (PubChem CID 57237312) has the molecular formula C44H36N2O4 and a molecular weight of 656.78 g/mol. Its IUPAC name is benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namebenzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate
PubChem CID57237312
Molecular FormulaC44H36N2O4
Molecular Weight656.78 g/mol
Exact Mass656.27
IUPAC Namebenzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(c1ccc(OC(c2ccccc2)c2ccccc2)cc1)N1C[C@@H](/N=C/c2ccccc2)C1=O
InChIInChI=1S/C44H36N2O4/c47-43-39(45-30-32-16-6-1-7-17-32)31-46(43)40(44(48)50-42(36-22-12-4-13-23-36)37-24-14-5-15-25-37)33-26-28-38(29-27-33)49-41(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-30,39-42H,31H2/b45-30+/t39-,40?/m1/s1
InChIKeyDICOIIJRQSNSPO-WZKFCGKZSA-N
XLogP8.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate?
The IUPAC name of benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate (CID 57237312) is benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate.
What is the SMILES notation for benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate?
The canonical SMILES for benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate is O=C(OC(c1ccccc1)c1ccccc1)C(c1ccc(OC(c2ccccc2)c2ccccc2)cc1)N1C[C@@H](/N=C/c2ccccc2)C1=O.
What is the InChIKey of benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate?
The InChIKey is DICOIIJRQSNSPO-WZKFCGKZSA-N. The full InChI is InChI=1S/C44H36N2O4/c47-43-39(45-30-32-16-6-1-7-17-32)31-46(43)40(44(48)50-42(36-22-12-4-13-23-36)37-24-14-5-15-25-37)33-26-28-38(29-27-33)49-41(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-30,39-42H,31H2/b45-30+/t39-,40?/m1/s1.
What are the key properties of benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate?
benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate has a molecular weight of 656.78 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 57237312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).