3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane

C27H34FNO4 — CID 143106387

IUPAC3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
SMILESC.CC.CN(C)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H24FNO4.C2H6.CH4/c1-26(2)23(15-24(27)28)18-6-10-20(11-7-18)29-16-17-4-3-5-22(14-17)30-21-12-8-19(25)9-13-21;1-2;/h3-14,23H,15-16H2,1-2H3,(H,27,28);1-2H3;1H4
InChIKeyCEAJNSVGHLEPTE-UHFFFAOYSA-N
MW455.57 g/mol
LogP6.94
Rot. Bonds9

About 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane

3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane (PubChem CID 143106387) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane.

Molecular Properties

Compound Name3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
PubChem CID143106387
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Name3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
SMILESC.CC.CN(C)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H24FNO4.C2H6.CH4/c1-26(2)23(15-24(27)28)18-6-10-20(11-7-18)29-16-17-4-3-5-22(14-17)30-21-12-8-19(25)9-13-21;1-2;/h3-14,23H,15-16H2,1-2H3,(H,27,28);1-2H3;1H4
InChIKeyCEAJNSVGHLEPTE-UHFFFAOYSA-N
XLogP6.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane with MolForge

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Related Compounds

(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 59132784
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
CID 70639123
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
CID 20571394
acetic acid;2,6-dichloro-N-[4-[(3-phenoxyphenyl)methoxy]phenyl]aniline
CID 19831510
3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
CID 122000527

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane?
The IUPAC name of 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane (CID 143106387) is 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane.
What is the SMILES notation for 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane?
The canonical SMILES for 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane is C.CC.CN(C)C(CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane?
The InChIKey is CEAJNSVGHLEPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4.C2H6.CH4/c1-26(2)23(15-24(27)28)18-6-10-20(11-7-18)29-16-17-4-3-5-22(14-17)30-21-12-8-19(25)9-13-21;1-2;/h3-14,23H,15-16H2,1-2H3,(H,27,28);1-2H3;1H4.
What are the key properties of 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane?
3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane has a molecular weight of 455.57 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane is sourced from PubChem (CID 143106387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).