(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C27H26F6O6 — CID 87840895

IUPAC(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C27H26F6O6/c1-3-36-24(25(34)35)14-19-6-8-21(9-7-19)37-11-10-18(2)4-5-20-12-22(38-16-26(28,29)30)15-23(13-20)39-17-27(31,32)33/h6-10,12-13,15,24H,3,11,14,16-17H2,1-2H3,(H,34,35)/b18-10-/t24-/m0/s1
InChIKeyUAUNYERAGADNGR-BVJONSBASA-N
MW560.49 g/mol
LogP5.98
Rot. Bonds12

About (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87840895) has the molecular formula C27H26F6O6 and a molecular weight of 560.49 g/mol. Its IUPAC name is (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID87840895
Molecular FormulaC27H26F6O6
Molecular Weight560.49 g/mol
Exact Mass560.16
IUPAC Name(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C27H26F6O6/c1-3-36-24(25(34)35)14-19-6-8-21(9-7-19)37-11-10-18(2)4-5-20-12-22(38-16-26(28,29)30)15-23(13-20)39-17-27(31,32)33/h6-10,12-13,15,24H,3,11,14,16-17H2,1-2H3,(H,34,35)/b18-10-/t24-/m0/s1
InChIKeyUAUNYERAGADNGR-BVJONSBASA-N
XLogP5.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
(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-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332516
3-[4-[(Z)-5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 10165452
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 16747684
3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85327165
(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840457
3-[3-bromo-4-[5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332257
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (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) is (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is UAUNYERAGADNGR-BVJONSBASA-N. The full InChI is InChI=1S/C27H26F6O6/c1-3-36-24(25(34)35)14-19-6-8-21(9-7-19)37-11-10-18(2)4-5-20-12-22(38-16-26(28,29)30)15-23(13-20)39-17-27(31,32)33/h6-10,12-13,15,24H,3,11,14,16-17H2,1-2H3,(H,34,35)/b18-10-/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 560.49 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87840895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).