methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate

C23H29NO4 — CID 132657766

IUPACmethyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C23H29NO4/c1-7-20(28-18-12-10-17(11-13-18)23(3,4)5)21(25)24-19-14-16(22(26)27-6)9-8-15(19)2/h8-14,20H,7H2,1-6H3,(H,24,25)
InChIKeyRGDVFRCKWLLUPY-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.88
Rot. Bonds6

About methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate

methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate (PubChem CID 132657766) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
PubChem CID132657766
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C23H29NO4/c1-7-20(28-18-12-10-17(11-13-18)23(3,4)5)21(25)24-19-14-16(22(26)27-6)9-8-15(19)2/h8-14,20H,7H2,1-6H3,(H,24,25)
InChIKeyRGDVFRCKWLLUPY-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
CID 132668747
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylphenoxy)butanamide
CID 99133056
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
dimethyl 2-(2-naphthalen-2-yloxybutanoylamino)benzene-1,4-dicarboxylate
CID 43915556
methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
2-(4-tert-butylphenoxy)-N-naphthalen-1-ylbutanamide
CID 132654391
dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
CID 132654115
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate (CID 132657766) is methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate is CCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate?
The InChIKey is RGDVFRCKWLLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-7-20(28-18-12-10-17(11-13-18)23(3,4)5)21(25)24-19-14-16(22(26)27-6)9-8-15(19)2/h8-14,20H,7H2,1-6H3,(H,24,25).
What are the key properties of methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate?
methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate has a molecular weight of 383.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate is sourced from PubChem (CID 132657766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).