[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C20H22ClNO5 — CID 2073757

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C20H22ClNO5/c1-14-12-15(21)5-10-18(14)22-19(23)13-27-20(24)4-3-11-26-17-8-6-16(25-2)7-9-17/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyVVIXMWWJBVJDCM-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.00
Rot. Bonds9

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 2073757) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID2073757
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C20H22ClNO5/c1-14-12-15(21)5-10-18(14)22-19(23)13-27-20(24)4-3-11-26-17-8-6-16(25-2)7-9-17/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23)
InChIKeyVVIXMWWJBVJDCM-UHFFFAOYSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.00
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-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556032
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 16502357
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210203
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844696
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147366
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581
N-(4-chloro-2-methylphenyl)-3-(4-methylphenoxy)propanamide
CID 7914785
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884053
N'-(4-chloro-2-methylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108524113
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705565

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 2073757) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is VVIXMWWJBVJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-14-12-15(21)5-10-18(14)22-19(23)13-27-20(24)4-3-11-26-17-8-6-16(25-2)7-9-17/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 391.85 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 2073757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).