[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C22H26ClNO5 — CID 7904220

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-4-6-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-14-21(25)24-18-9-7-8-17(23)15(18)3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,25)
InChIKeyQAYZAZVHTMRGDZ-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.02
Rot. Bonds10

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904220) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904220
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-4-6-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-14-21(25)24-18-9-7-8-17(23)15(18)3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,25)
InChIKeyQAYZAZVHTMRGDZ-UHFFFAOYSA-N
XLogP5.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316134
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381928
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904220) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1OCC.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is QAYZAZVHTMRGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-4-6-12-28-19-11-10-16(13-20(19)27-5-2)22(26)29-14-21(25)24-18-9-7-8-17(23)15(18)3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).