[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate

C23H17ClN2O3 — CID 7703794

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C23H17ClN2O3/c24-21-13-20(11-10-19(21)14-25)26-22(27)15-29-23(28)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,26,27)
InChIKeyPKZBPVHFCBSKHN-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.60
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 7703794) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID7703794
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C23H17ClN2O3/c24-21-13-20(11-10-19(21)14-25)26-22(27)15-29-23(28)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,26,27)
InChIKeyPKZBPVHFCBSKHN-UHFFFAOYSA-N
XLogP4.60
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667266
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2369177
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-oxo-2-(4-phenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 8011307
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 8009828

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 7703794) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate is N#Cc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is PKZBPVHFCBSKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-21-13-20(11-10-19(21)14-25)26-22(27)15-29-23(28)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,26,27).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 404.85 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).