[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

C19H20ClNO3 — CID 7694345

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3/c1-12(2)14-5-7-15(8-6-14)19(23)24-11-18(22)21-17-9-4-13(3)10-16(17)20/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyUBBJEKLNHYANNP-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.57
Rot. Bonds5

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7694345) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7694345
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3/c1-12(2)14-5-7-15(8-6-14)19(23)24-11-18(22)21-17-9-4-13(3)10-16(17)20/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyUBBJEKLNHYANNP-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 99949279
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903768
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969091
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7694345) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is UBBJEKLNHYANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12(2)14-5-7-15(8-6-14)19(23)24-11-18(22)21-17-9-4-13(3)10-16(17)20/h4-10,12H,11H2,1-3H3,(H,21,22).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 345.83 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).