[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C19H20ClNO4 — CID 7167454

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClNO4/c1-14-5-2-8-17(11-14)24-10-4-9-19(23)25-13-18(22)21-16-7-3-6-15(20)12-16/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22)
InChIKeyYKEBQWJYTXCDEK-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.99
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7167454) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7167454
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClNO4/c1-14-5-2-8-17(11-14)24-10-4-9-19(23)25-13-18(22)21-16-7-3-6-15(20)12-16/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22)
InChIKeyYKEBQWJYTXCDEK-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148014
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7167454) is [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is YKEBQWJYTXCDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-14-5-2-8-17(11-14)24-10-4-9-19(23)25-13-18(22)21-16-7-3-6-15(20)12-16/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 361.83 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7167454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).