[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

C23H16ClNO3 — CID 7522177

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c1-15(22(26)16-10-12-18(24)13-11-16)28-23(27)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-25/h2-13,15H,1H3/t15-/m0/s1
InChIKeyUQLVUHWBHCTWFB-HNNXBMFYSA-N
MW389.84 g/mol
LogP5.31
Rot. Bonds5

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (PubChem CID 7522177) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
PubChem CID7522177
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c1-15(22(26)16-10-12-18(24)13-11-16)28-23(27)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-25/h2-13,15H,1H3/t15-/m0/s1
InChIKeyUQLVUHWBHCTWFB-HNNXBMFYSA-N
XLogP5.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522056
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309839
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522074
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377683
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309814
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (CID 7522177) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The InChIKey is UQLVUHWBHCTWFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c1-15(22(26)16-10-12-18(24)13-11-16)28-23(27)21-9-5-4-8-20(21)19-7-3-2-6-17(19)14-25/h2-13,15H,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate has a molecular weight of 389.84 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).