[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate

C23H20ClNO4 — CID 7240038

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H20ClNO4/c1-16-12-19(24)10-11-21(16)25-22(26)15-29-23(27)18-8-5-9-20(13-18)28-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyVMHBHALFOSRIID-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.02
Rot. Bonds7

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate (PubChem CID 7240038) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
PubChem CID7240038
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H20ClNO4/c1-16-12-19(24)10-11-21(16)25-22(26)15-29-23(27)18-8-5-9-20(13-18)28-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyVMHBHALFOSRIID-UHFFFAOYSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240128
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240119
N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)acetamide
CID 2707661
[2-(carbamoylamino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625803
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-phenylmethoxybenzoate
CID 40910833
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18280294
2-(4-benzoylphenoxy)-N-(4-chloro-2-methylphenyl)acetamide
CID 7717727
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate (CID 7240038) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate?
The InChIKey is VMHBHALFOSRIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-16-12-19(24)10-11-21(16)25-22(26)15-29-23(27)18-8-5-9-20(13-18)28-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,25,26).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate has a molecular weight of 409.87 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate is sourced from PubChem (CID 7240038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).