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

C21H24ClNO4 — CID 7856011

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)15-8-10-16(11-9-15)26-13-12-20(25)27-14-19(24)23-18-7-5-4-6-17(18)22/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyDYZOFRZVXGJLKR-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.59
Rot. Bonds7

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

[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7856011) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7856011
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)15-8-10-16(11-9-15)26-13-12-20(25)27-14-19(24)23-18-7-5-4-6-17(18)22/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyDYZOFRZVXGJLKR-UHFFFAOYSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856003
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3286978
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856033
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 7856011) is [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is DYZOFRZVXGJLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-21(2,3)15-8-10-16(11-9-15)26-13-12-20(25)27-14-19(24)23-18-7-5-4-6-17(18)22/h4-11H,12-14H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 389.88 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7856011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).