benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate

C26H19ClN2O5 — CID 57211780

IUPACbenzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(C1C=C(Cl)NO1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19ClN2O5/c27-21-15-20(34-28-21)22(29-24(30)18-13-7-8-14-19(18)25(29)31)26(32)33-23(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,22-23,28H
InChIKeyGEMHONQXQAQTRU-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.97
Rot. Bonds6

About benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate

benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 57211780) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namebenzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID57211780
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Namebenzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(C1C=C(Cl)NO1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19ClN2O5/c27-21-15-20(34-28-21)22(29-24(30)18-13-7-8-14-19(18)25(29)31)26(32)33-23(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,22-23,28H
InChIKeyGEMHONQXQAQTRU-UHFFFAOYSA-N
XLogP3.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

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Related Compounds

benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
CID 135056243
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 2,2-dichloroacetate
CID 102144827
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
benzhydryl 2,2-dihydroxyacetate
CID 11076121
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
(2S)-2-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
CID 172878120
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid
CID 14100516
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate (CID 57211780) is benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate is O=C(OC(c1ccccc1)c1ccccc1)C(C1C=C(Cl)NO1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is GEMHONQXQAQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c27-21-15-20(34-28-21)22(29-24(30)18-13-7-8-14-19(18)25(29)31)26(32)33-23(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,20,22-23,28H.
What are the key properties of benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate?
benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 474.90 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 57211780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).