[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate

C22H18ClNO3 — CID 7229184

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H18ClNO3/c1-15-19(23)12-7-13-20(15)24-21(25)14-27-22(26)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyGJPFSZAMVGAJNY-UHFFFAOYSA-N
MW379.84 g/mol
LogP5.11
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate (PubChem CID 7229184) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
PubChem CID7229184
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C22H18ClNO3/c1-15-19(23)12-7-13-20(15)24-21(25)14-27-22(26)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyGJPFSZAMVGAJNY-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-(2-methoxyanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7554634
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(2-fluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229246
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(2-chloroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578232
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate (CID 7229184) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate?
The InChIKey is GJPFSZAMVGAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-15-19(23)12-7-13-20(15)24-21(25)14-27-22(26)18-11-6-5-10-17(18)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate has a molecular weight of 379.84 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate is sourced from PubChem (CID 7229184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).