2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid

C26H27NO5 — CID 69346287

IUPAC2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid
SMILESCc1cc(OCCC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27NO5/c1-18-17-22(13-14-23(18)32-26(2,3)25(29)30)31-16-15-24(28)27-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMCOYWYJYVOBPID-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.31
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid (PubChem CID 69346287) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid
PubChem CID69346287
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid
SMILESCc1cc(OCCC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C26H27NO5/c1-18-17-22(13-14-23(18)32-26(2,3)25(29)30)31-16-15-24(28)27-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMCOYWYJYVOBPID-UHFFFAOYSA-N
XLogP5.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987
3-(4-methylphenoxy)-N-(4-phenylphenyl)propanamide
CID 18276176
N-(4-tert-butylphenyl)-3-phenoxypropanamide
CID 7658805
3-(4-tert-butylphenoxy)-N-(4-methylphenyl)propanamide
CID 18266665
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
3-phenoxy-N-(4-phenoxyphenyl)propanamide
CID 108795457
4-(3-anilino-3-oxopropoxy)benzoic acid
CID 43243922
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 11569620
3-phenoxy-N-(5-phenyl-3-pyridinyl)propanamide
CID 110713724
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
N-[4-(2-methoxyphenoxy)phenyl]-3-phenoxypropanamide
CID 27901730
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid (CID 69346287) is 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid is Cc1cc(OCCC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid?
The InChIKey is MCOYWYJYVOBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-18-17-22(13-14-23(18)32-26(2,3)25(29)30)31-16-15-24(28)27-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 69346287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).