[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C29H19ClN2O4 — CID 11837739

IUPAC[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H19ClN2O4/c30-24-17-15-20(16-18-24)26(25(33)19-7-3-1-4-8-19)35-29(34)23-13-11-22(12-14-23)28-32-31-27(36-28)21-9-5-2-6-10-21/h1-18,26H
InChIKeyCHWVBXIUQPAYRL-UHFFFAOYSA-N
MW494.93 g/mol
LogP6.84
Rot. Bonds7

About [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 11837739) has the molecular formula C29H19ClN2O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID11837739
Molecular FormulaC29H19ClN2O4
Molecular Weight494.93 g/mol
Exact Mass494.10
IUPAC Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H19ClN2O4/c30-24-17-15-20(16-18-24)26(25(33)19-7-3-1-4-8-19)35-29(34)23-13-11-22(12-14-23)28-32-31-27(36-28)21-9-5-2-6-10-21/h1-18,26H
InChIKeyCHWVBXIUQPAYRL-UHFFFAOYSA-N
XLogP6.84
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
(1-oxo-1-phenylpropan-2-yl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837743
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126177869
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-acetamido-4-methylbenzoate
CID 126186799
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 11837739) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is O=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is CHWVBXIUQPAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O4/c30-24-17-15-20(16-18-24)26(25(33)19-7-3-1-4-8-19)35-29(34)23-13-11-22(12-14-23)28-32-31-27(36-28)21-9-5-2-6-10-21/h1-18,26H.
What are the key properties of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 494.93 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 11837739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).