4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid

C21H25NO5 — CID 23573366

IUPAC4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CCC(=O)O)ccc1OCNCc1c(C)cccc1C
InChIInChI=1S/C21H25NO5/c1-14-5-4-6-15(2)17(14)12-22-13-27-19-9-7-16(11-20(19)26-3)18(23)8-10-21(24)25/h4-7,9,11,22H,8,10,12-13H2,1-3H3,(H,24,25)
InChIKeyKFYSPLSFYWQOCY-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.49
Rot. Bonds10

About 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid

4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid (PubChem CID 23573366) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid
PubChem CID23573366
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)CCC(=O)O)ccc1OCNCc1c(C)cccc1C
InChIInChI=1S/C21H25NO5/c1-14-5-4-6-15(2)17(14)12-22-13-27-19-9-7-16(11-20(19)26-3)18(23)8-10-21(24)25/h4-7,9,11,22H,8,10,12-13H2,1-3H3,(H,24,25)
InChIKeyKFYSPLSFYWQOCY-UHFFFAOYSA-N
XLogP3.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
CID 168859769
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid
CID 22904590
1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 131973643
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-[3-(ethylamino)-4-methoxyphenyl]butan-1-one
CID 172859147
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid (CID 23573366) is 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid is COc1cc(C(=O)CCC(=O)O)ccc1OCNCc1c(C)cccc1C.
What is the InChIKey of 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid?
The InChIKey is KFYSPLSFYWQOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-5-4-6-15(2)17(14)12-22-13-27-19-9-7-16(11-20(19)26-3)18(23)8-10-21(24)25/h4-7,9,11,22H,8,10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid?
4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 23573366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).