(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid

C27H27ClF6O6 — CID 173171175

About (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid (PubChem CID 173171175) has the molecular formula C27H27ClF6O6 and a molecular weight of 596.95 g/mol. Its IUPAC name is (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid
• PubChem CID: 173171175
• Molecular Formula: C27H27ClF6O6
• Molecular Weight: 596.95 g/mol
• Exact Mass: 596.14
• IUPAC Name: (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCC=C(C)C#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C27H27ClF6O6/c1-3-37-23(24(35)36)14-19-6-7-22(21(28)13-19)38-12-9-18(2)8-11-25(40-17-27(32,33)34)10-4-5-20(15-25)39-16-26(29,30)31/h4-7,9-10,13,23H,3,12,14-17H2,1-2H3,(H,35,36)/t23-,25?/m0/s1
• InChIKey: FTTHJJJRPZQXHM-LFQPHHBNSA-N
• XLogP: 6.44
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid (CID 173171175) is (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=C(C)C#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)c(Cl)c1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid?

The InChIKey is FTTHJJJRPZQXHM-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H27ClF6O6/c1-3-37-23(24(35)36)14-19-6-7-22(21(28)13-19)38-12-9-18(2)8-11-25(40-17-27(32,33)34)10-4-5-20(15-25)39-16-26(29,30)31/h4-7,9-10,13,23H,3,12,14-17H2,1-2H3,(H,35,36)/t23-,25?/m0/s1.

What are the key properties of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid has a molecular weight of 596.95 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]-3-chlorophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173171175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).