3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid

C19H18ClF3O4 — CID 67058088

IUPAC3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C19H18ClF3O4/c1-2-26-16(10-17(24)25)12-6-8-14(9-7-12)27-11-13-4-3-5-15(18(13)20)19(21,22)23/h3-9,16H,2,10-11H2,1H3,(H,24,25)
InChIKeyDGRXNXATGWMDDG-UHFFFAOYSA-N
MW402.80 g/mol
LogP5.49
Rot. Bonds8

About 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid

3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 67058088) has the molecular formula C19H18ClF3O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID67058088
Molecular FormulaC19H18ClF3O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C19H18ClF3O4/c1-2-26-16(10-17(24)25)12-6-8-14(9-7-12)27-11-13-4-3-5-15(18(13)20)19(21,22)23/h3-9,16H,2,10-11H2,1H3,(H,24,25)
InChIKeyDGRXNXATGWMDDG-UHFFFAOYSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564505
(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 53345563
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472
(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
CID 67058311
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]-3-propan-2-yloxypropanoic acid
CID 124564524
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107321
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (CID 67058088) is 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cccc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is DGRXNXATGWMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O4/c1-2-26-16(10-17(24)25)12-6-8-14(9-7-12)27-11-13-4-3-5-15(18(13)20)19(21,22)23/h3-9,16H,2,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 402.80 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 67058088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).