[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C22H26ClNO4 — CID 7856003

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26ClNO4/c1-15-18(23)6-5-7-19(15)24-20(25)14-28-21(26)12-13-27-17-10-8-16(9-11-17)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,24,25)
InChIKeyTVDMHQOFJYBFJY-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.90
Rot. Bonds7

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7856003) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7856003
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26ClNO4/c1-15-18(23)6-5-7-19(15)24-20(25)14-28-21(26)12-13-27-17-10-8-16(9-11-17)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,24,25)
InChIKeyTVDMHQOFJYBFJY-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 28568868
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
N-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 759065
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 7856003) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is Cc1c(Cl)cccc1NC(=O)COC(=O)CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is TVDMHQOFJYBFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-15-18(23)6-5-7-19(15)24-20(25)14-28-21(26)12-13-27-17-10-8-16(9-11-17)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,24,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 403.91 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).