ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate

C23H28ClNO4 — CID 132665522

IUPACethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C23H28ClNO4/c1-6-20(29-17-11-8-15(9-12-17)23(3,4)5)21(26)25-16-10-13-18(19(24)14-16)22(27)28-7-2/h8-14,20H,6-7H2,1-5H3,(H,25,26)
InChIKeyZKJRDOYMQSFNCY-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.61
Rot. Bonds7

About ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate

ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate (PubChem CID 132665522) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
PubChem CID132665522
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C23H28ClNO4/c1-6-20(29-17-11-8-15(9-12-17)23(3,4)5)21(26)25-16-10-13-18(19(24)14-16)22(27)28-7-2/h8-14,20H,6-7H2,1-5H3,(H,25,26)
InChIKeyZKJRDOYMQSFNCY-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 28636858
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-chlorophenoxy)butanamide
CID 9173008
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
N-(3-chloro-4-methylphenyl)-2-(4-phenylphenoxy)butanamide
CID 17073364
methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
CID 40747377
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate (CID 132665522) is ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate?
The InChIKey is ZKJRDOYMQSFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-6-20(29-17-11-8-15(9-12-17)23(3,4)5)21(26)25-16-10-13-18(19(24)14-16)22(27)28-7-2/h8-14,20H,6-7H2,1-5H3,(H,25,26).
What are the key properties of ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate?
ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate has a molecular weight of 417.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate is sourced from PubChem (CID 132665522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).