3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid

C21H23NO6 — CID 120686170

IUPAC3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)cc1
InChIInChI=1S/C21H23NO6/c1-13(2)28-19-10-6-15(21(25)26)12-17(19)22-20(24)11-9-18(23)14-4-7-16(27-3)8-5-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyBSXISZCSEVXSMM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.78
Rot. Bonds9

About 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid

3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 120686170) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID120686170
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)cc1
InChIInChI=1S/C21H23NO6/c1-13(2)28-19-10-6-15(21(25)26)12-17(19)22-20(24)11-9-18(23)14-4-7-16(27-3)8-5-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyBSXISZCSEVXSMM-UHFFFAOYSA-N
XLogP3.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 51159707
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
4-methoxy-3-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 51090288
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
N-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid (CID 120686170) is 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid is COc1ccc(C(=O)CCC(=O)Nc2cc(C(=O)O)ccc2OC(C)C)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is BSXISZCSEVXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13(2)28-19-10-6-15(21(25)26)12-17(19)22-20(24)11-9-18(23)14-4-7-16(27-3)8-5-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 120686170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).