3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C30H36FNO4 — CID 58903162

IUPAC3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCCN(CC)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C30H36FNO4/c1-5-32(6-2)14-15-35-27-16-21(3)30(22(4)17-27)25-9-7-8-23(18-25)20-36-26-12-10-24(28(31)19-26)11-13-29(33)34/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3,(H,33,34)
InChIKeyBMBQPJYWNCQFDZ-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.43
Rot. Bonds13

About 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 58903162) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID58903162
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCCN(CC)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C30H36FNO4/c1-5-32(6-2)14-15-35-27-16-21(3)30(22(4)17-27)25-9-7-8-23(18-25)20-36-26-12-10-24(28(31)19-26)11-13-29(33)34/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3,(H,33,34)
InChIKeyBMBQPJYWNCQFDZ-UHFFFAOYSA-N
XLogP6.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
CID 86304248
2-(3,5-dimethyl-4-phenylphenoxy)-N,N-diethylethanamine
CID 141121125
ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903120
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 58903162) is 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is CCN(CC)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is BMBQPJYWNCQFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-5-32(6-2)14-15-35-27-16-21(3)30(22(4)17-27)25-9-7-8-23(18-25)20-36-26-12-10-24(28(31)19-26)11-13-29(33)34/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3,(H,33,34).
What are the key properties of 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 493.62 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 58903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).