(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

C24H24F6O6 — CID 16747684

IUPAC(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C24H24F6O6/c1-2-33-21(22(31)32)12-16-5-7-18(8-6-16)34-9-3-4-17-10-19(35-14-23(25,26)27)13-20(11-17)36-15-24(28,29)30/h3-8,10-11,13,21H,2,9,12,14-15H2,1H3,(H,31,32)/b4-3+/t21-/m0/s1
InChIKeyRXYCRTPUOHFIKR-SHTLVRLNSA-N
MW522.44 g/mol
LogP5.69
Rot. Bonds13

About (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 16747684) has the molecular formula C24H24F6O6 and a molecular weight of 522.44 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID16747684
Molecular FormulaC24H24F6O6
Molecular Weight522.44 g/mol
Exact Mass522.15
IUPAC Name(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C24H24F6O6/c1-2-33-21(22(31)32)12-16-5-7-18(8-6-16)34-9-3-4-17-10-19(35-14-23(25,26)27)13-20(11-17)36-15-24(28,29)30/h3-8,10-11,13,21H,2,9,12,14-15H2,1H3,(H,31,32)/b4-3+/t21-/m0/s1
InChIKeyRXYCRTPUOHFIKR-SHTLVRLNSA-N
XLogP5.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840895
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 76723954
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87842130
3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 10283429
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173171101
(2S)-3-[4-[(E)-5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842132
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 16747684) is (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is RXYCRTPUOHFIKR-SHTLVRLNSA-N. The full InChI is InChI=1S/C24H24F6O6/c1-2-33-21(22(31)32)12-16-5-7-18(8-6-16)34-9-3-4-17-10-19(35-14-23(25,26)27)13-20(11-17)36-15-24(28,29)30/h3-8,10-11,13,21H,2,9,12,14-15H2,1H3,(H,31,32)/b4-3+/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 522.44 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 16747684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).