(2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C23H23ClF2O4 — CID 87841764

About (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87841764) has the molecular formula C23H23ClF2O4 and a molecular weight of 436.88 g/mol. Its IUPAC name is (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 87841764
• Molecular Formula: C23H23ClF2O4
• Molecular Weight: 436.88 g/mol
• Exact Mass: 436.13
• IUPAC Name: (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C(/C)C#CC2(F)C=CC=C(F)C2)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C23H23ClF2O4/c1-3-29-21(22(27)28)14-17-6-7-20(19(24)13-17)30-12-9-16(2)8-11-23(26)10-4-5-18(25)15-23/h4-7,9-10,13,21H,3,12,14-15H2,1-2H3,(H,27,28)/b16-9-/t21-,23?/m0/s1
• InChIKey: UUTLGJVQZBTOTD-SYMXCSSMSA-N
• XLogP: 5.22
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.88
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87841764) is (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(/C)C#CC2(F)C=CC=C(F)C2)c(Cl)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is UUTLGJVQZBTOTD-SYMXCSSMSA-N. The full InChI is InChI=1S/C23H23ClF2O4/c1-3-29-21(22(27)28)14-17-6-7-20(19(24)13-17)30-12-9-16(2)8-11-23(26)10-4-5-18(25)15-23/h4-7,9-10,13,21H,3,12,14-15H2,1-2H3,(H,27,28)/b16-9-/t21-,23?/m0/s1.

What are the key properties of (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 436.88 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).