4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid

C22H25NO5 — CID 10619981

IUPAC4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C22H25NO5/c1-15-11-16(2)13-18(12-15)23-20(24)14-17-3-5-19(6-4-17)28-22(21(25)26)7-9-27-10-8-22/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHTWINGIVVREWLA-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.50
Rot. Bonds6

About 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid

4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid (PubChem CID 10619981) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
PubChem CID10619981
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)O)CCOCC3)cc2)c1
InChIInChI=1S/C22H25NO5/c1-15-11-16(2)13-18(12-15)23-20(24)14-17-3-5-19(6-4-17)28-22(21(25)26)7-9-27-10-8-22/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHTWINGIVVREWLA-UHFFFAOYSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 11048711
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 11813566
3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid
CID 57079100
CID 6331796
CID 6331796
(2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoic acid
CID 10907776
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
methyl (2S)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-indol-1-ylpropanoate
CID 11039060
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(3,5-dimethylphenyl)acetamide
CID 7961030
4-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 122108588
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid (CID 10619981) is 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid is Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)O)CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid?
The InChIKey is HTWINGIVVREWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15-11-16(2)13-18(12-15)23-20(24)14-17-3-5-19(6-4-17)28-22(21(25)26)7-9-27-10-8-22/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid?
4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid is sourced from PubChem (CID 10619981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).