ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate

C20H22ClNO4 — CID 99949279

IUPACethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClNO4/c1-4-25-20(24)15-7-10-18(17(21)11-15)22-19(23)12-26-16-8-5-14(6-9-16)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,23)
InChIKeyDTTLNNYOXWILPL-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.66
Rot. Bonds7

About ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate

ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 99949279) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID99949279
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClNO4/c1-4-25-20(24)15-7-10-18(17(21)11-15)22-19(23)12-26-16-8-5-14(6-9-16)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,23)
InChIKeyDTTLNNYOXWILPL-UHFFFAOYSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
N-(2-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 26216318
N-(4-bromo-2-chlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 53267518
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
ethyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682452
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 40666473
N-(4-amino-2,5-dichlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 50881877
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-chloro-4-fluorophenyl)acetamide
CID 7643302
ethyl 3-chloro-4-[(4-propoxybenzoyl)amino]benzoate
CID 92680844
methyl 4-methyl-3-[[2-[2-(4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 8598157
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 99949279) is ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is DTTLNNYOXWILPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-4-25-20(24)15-7-10-18(17(21)11-15)22-19(23)12-26-16-8-5-14(6-9-16)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,22,23).
What are the key properties of ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate?
ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 99949279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).