[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate

C18H16ClNO5 — CID 2524042

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO5/c1-12-2-7-16(15(19)8-12)20-17(22)10-25-18(23)11-24-14-5-3-13(9-21)4-6-14/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyLMUUSIPHMKSOKU-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.02
Rot. Bonds7

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate (PubChem CID 2524042) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
PubChem CID2524042
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO5/c1-12-2-7-16(15(19)8-12)20-17(22)10-25-18(23)11-24-14-5-3-13(9-21)4-6-14/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyLMUUSIPHMKSOKU-UHFFFAOYSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855164
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750749
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846193
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853960
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272270
N-(2-chloro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)acetamide
CID 7893677
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855552
N-(2-chloro-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 7926753
N-(2-chloro-4-methylphenyl)-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 7643135

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate (CID 2524042) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate is Cc1ccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The InChIKey is LMUUSIPHMKSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-12-2-7-16(15(19)8-12)20-17(22)10-25-18(23)11-24-14-5-3-13(9-21)4-6-14/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate has a molecular weight of 361.78 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 2524042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).