3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid

C26H25FN2O4 — CID 155302408

IUPAC3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCNC(COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1F)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-29-24(20-5-3-2-4-6-20)17-33-25-12-7-18(13-23(25)27)16-32-22-10-8-19(9-11-22)21(15-28)14-26(30)31/h2-13,21,24,29H,14,16-17H2,1H3,(H,30,31)
InChIKeyGCCDCXOOYCNOMS-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.83
Rot. Bonds11

About 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid

3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 155302408) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID155302408
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCNC(COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1F)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-29-24(20-5-3-2-4-6-20)17-33-25-12-7-18(13-23(25)27)16-32-22-10-8-19(9-11-22)21(15-28)14-26(30)31/h2-13,21,24,29H,14,16-17H2,1H3,(H,30,31)
InChIKeyGCCDCXOOYCNOMS-UHFFFAOYSA-N
XLogP4.83
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640351
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-phenylmethanone
CID 7717780
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
2-fluoro-1-methoxy-4-(phenoxymethyl)benzene
CID 60627904
2-(4-cyanophenoxy)-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 55737345
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
1-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43503631
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 155302408) is 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is CNC(COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1F)c1ccccc1.
What is the InChIKey of 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is GCCDCXOOYCNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-29-24(20-5-3-2-4-6-20)17-33-25-12-7-18(13-23(25)27)16-32-22-10-8-19(9-11-22)21(15-28)14-26(30)31/h2-13,21,24,29H,14,16-17H2,1H3,(H,30,31).
What are the key properties of 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 448.49 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155302408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).