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

C19H18ClF3O4 — CID 124564510

IUPAC(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18ClF3O4/c1-2-26-17(10-18(24)25)13-4-6-14(7-5-13)27-11-12-3-8-16(20)15(9-12)19(21,22)23/h3-9,17H,2,10-11H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyZXYOLDQYBPVLSA-QGZVFWFLSA-N
MW402.80 g/mol
LogP5.49
Rot. Bonds8

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

(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 124564510) has the molecular formula C19H18ClF3O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID124564510
Molecular FormulaC19H18ClF3O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18ClF3O4/c1-2-26-17(10-18(24)25)13-4-6-14(7-5-13)27-11-12-3-8-16(20)15(9-12)19(21,22)23/h3-9,17H,2,10-11H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyZXYOLDQYBPVLSA-QGZVFWFLSA-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

3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
(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-[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
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185442
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
CID 45107321
(3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]oxy]phenyl]propanoic acid
CID 67058311
fluoro 3-[4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]-3-ethoxypropanoate
CID 143917773

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid (CID 124564510) is (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is CCO[C@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is ZXYOLDQYBPVLSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18ClF3O4/c1-2-26-17(10-18(24)25)13-4-6-14(7-5-13)27-11-12-3-8-16(20)15(9-12)19(21,22)23/h3-9,17H,2,10-11H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid?
(3R)-3-[4-[[4-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 (3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 124564510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).