3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C23H21F2IO4 — CID 10279871

IUPAC3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(/C)C#Cc2cc(F)cc(F)c2)c(I)c1)C(=O)O
InChIInChI=1S/C23H21F2IO4/c1-3-29-22(23(27)28)13-17-6-7-21(20(26)12-17)30-9-8-15(2)4-5-16-10-18(24)14-19(25)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/b15-8-
InChIKeyZMENIYPJLAYTIQ-NVNXTCNLSA-N
MW526.32 g/mol
LogP4.98
Rot. Bonds8

About 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 10279871) has the molecular formula C23H21F2IO4 and a molecular weight of 526.32 g/mol. Its IUPAC name is 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
PubChem CID10279871
Molecular FormulaC23H21F2IO4
Molecular Weight526.32 g/mol
Exact Mass526.05
IUPAC Name3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(/C)C#Cc2cc(F)cc(F)c2)c(I)c1)C(=O)O
InChIInChI=1S/C23H21F2IO4/c1-3-29-22(23(27)28)13-17-6-7-21(20(26)12-17)30-9-8-15(2)4-5-16-10-18(24)14-19(25)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/b15-8-
InChIKeyZMENIYPJLAYTIQ-NVNXTCNLSA-N
XLogP4.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 10279871) is 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C(/C)C#Cc2cc(F)cc(F)c2)c(I)c1)C(=O)O.
What is the InChIKey of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The InChIKey is ZMENIYPJLAYTIQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H21F2IO4/c1-3-29-22(23(27)28)13-17-6-7-21(20(26)12-17)30-9-8-15(2)4-5-16-10-18(24)14-19(25)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/b15-8-.
What are the key properties of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 526.32 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10279871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).