ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate

C23H28ClNO4 — CID 19229359

IUPACethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H28ClNO4/c1-6-29-22(27)17-13-18(24)19(14-20(17)28-5)25-21(26)12-9-15-7-10-16(11-8-15)23(2,3)4/h7-8,10-11,13-14H,6,9,12H2,1-5H3,(H,25,26)
InChIKeyRPLIGMXLWSBRKO-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.39
Rot. Bonds7

About ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate

ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate (PubChem CID 19229359) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate
PubChem CID19229359
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H28ClNO4/c1-6-29-22(27)17-13-18(24)19(14-20(17)28-5)25-21(26)12-9-15-7-10-16(11-8-15)23(2,3)4/h7-8,10-11,13-14H,6,9,12H2,1-5H3,(H,25,26)
InChIKeyRPLIGMXLWSBRKO-UHFFFAOYSA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-4-[[2-(4-ethylphenoxy)acetyl]amino]-2-methoxybenzoate
CID 19227636
ethyl 5-chloro-2-methoxy-4-[(4-methylbenzoyl)amino]benzoate
CID 19226546
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 19221299
ethyl 5-chloro-4-[(3-chlorobenzoyl)amino]-2-methoxybenzoate
CID 19226453
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189
ethyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-5-chloro-2-methoxybenzoate
CID 19228737
ethyl 5-chloro-2-methoxy-4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19228034
ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate
CID 19229058
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100593471
3-(4-tert-butylphenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19221168
ethyl 5-chloro-4-[(3-fluorobenzoyl)amino]-2-methoxybenzoate
CID 19229022
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate?
The IUPAC name of ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate (CID 19229359) is ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate?
The canonical SMILES for ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate?
The InChIKey is RPLIGMXLWSBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-6-29-22(27)17-13-18(24)19(14-20(17)28-5)25-21(26)12-9-15-7-10-16(11-8-15)23(2,3)4/h7-8,10-11,13-14H,6,9,12H2,1-5H3,(H,25,26).
What are the key properties of ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate?
ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate has a molecular weight of 417.93 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 19229359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).