4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid

C16H19NO6 — CID 69371257

IUPAC4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C(=O)Nc1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO6/c1-22-16(21)14(18)17-11-4-8-13(9-5-11)23-12-6-2-10(3-7-12)15(19)20/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyZTFUVWRHWGUQRI-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 69371257) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID69371257
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C(=O)Nc1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO6/c1-22-16(21)14(18)17-11-4-8-13(9-5-11)23-12-6-2-10(3-7-12)15(19)20/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyZTFUVWRHWGUQRI-UHFFFAOYSA-N
XLogP1.82
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
CID 112617224
4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652427
4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
N-(4-cyclopentyloxyphenyl)-4-ethoxybenzamide
CID 36565370
2-amino-N-(4-cyclopentyloxyphenyl)cyclopentane-1-carboxamide
CID 64824128
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
2-chloro-N-(4-cyclopentyloxyphenyl)acetamide
CID 39356793
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
2-(4-cyclopentyloxyanilino)-N-phenylpropanamide
CID 42950148
(2S,3S)-2-amino-N-(4-cyclopentyloxyphenyl)-3-methylpentanamide
CID 61178379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid (CID 69371257) is 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid is COC(=O)C(=O)Nc1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZTFUVWRHWGUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-22-16(21)14(18)17-11-4-8-13(9-5-11)23-12-6-2-10(3-7-12)15(19)20/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxy-2-oxoacetyl)amino]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69371257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).