methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate

C23H25NO5 — CID 112791595

IUPACmethyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)OC
InChIInChI=1S/C23H25NO5/c1-4-15(2)20(23(26)27-3)24-22(25)21-18(14-28-16-10-6-5-7-11-16)17-12-8-9-13-19(17)29-21/h5-13,15,20H,4,14H2,1-3H3,(H,24,25)
InChIKeyFAZFXRDFBDACNJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.33
Rot. Bonds8

About methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate

methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate (PubChem CID 112791595) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate
PubChem CID112791595
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)OC
InChIInChI=1S/C23H25NO5/c1-4-15(2)20(23(26)27-3)24-22(25)21-18(14-28-16-10-6-5-7-11-16)17-12-8-9-13-19(17)29-21/h5-13,15,20H,4,14H2,1-3H3,(H,24,25)
InChIKeyFAZFXRDFBDACNJ-UHFFFAOYSA-N
XLogP4.33
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202221
N-(2-methoxy-5-methylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7962546
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
N-[3-(methylamino)propyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 119430694
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2478782
N,N-bis(2-methoxyethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 36840872
N-(4-methylsulfonylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18775166
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55447523
N-[(4-chlorophenyl)methyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2511433

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate (CID 112791595) is methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate is CCC(C)C(NC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate?
The InChIKey is FAZFXRDFBDACNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-15(2)20(23(26)27-3)24-22(25)21-18(14-28-16-10-6-5-7-11-16)17-12-8-9-13-19(17)29-21/h5-13,15,20H,4,14H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate?
methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate has a molecular weight of 395.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 112791595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).