4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

C17H17ClN2O4 — CID 39194121

IUPAC4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)cc(C)c1Cl
InChIInChI=1S/C17H17ClN2O4/c1-10-7-13(8-11(2)17(10)18)24-15-5-3-12(9-19-15)20-14(21)4-6-16(22)23/h3,5,7-9H,4,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySYRIDBLCFZRLEL-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.95
Rot. Bonds6

About 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39194121) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39194121
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)cc(C)c1Cl
InChIInChI=1S/C17H17ClN2O4/c1-10-7-13(8-11(2)17(10)18)24-15-5-3-12(9-19-15)20-14(21)4-6-16(22)23/h3,5,7-9H,4,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySYRIDBLCFZRLEL-UHFFFAOYSA-N
XLogP3.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194109
4-[[6-(4-acetamidophenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194101
4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194137
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)butanamide
CID 19191108
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-iodophenyl)butanamide
CID 19191112
4-amino-N-[6-(4-methylphenoxy)-3-pyridinyl]butanamide;dihydrochloride
CID 119852380
5-oxo-5-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pentanoic acid
CID 2814195
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
4-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]benzamide
CID 19191093
N-[6-(2,4-dimethylphenoxy)-3-pyridinyl]hexanamide
CID 42691192
4-(4-chloro-3,5-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19191082
4-(4-chloro-3,5-dimethylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19191158

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 39194121) is 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is Cc1cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)cc(C)c1Cl.
What is the InChIKey of 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is SYRIDBLCFZRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-10-7-13(8-11(2)17(10)18)24-15-5-3-12(9-19-15)20-14(21)4-6-16(22)23/h3,5,7-9H,4,6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 348.79 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).