(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C22H19I3O4 — CID 87841232

IUPAC(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C22H19I3O4/c1-2-28-21(22(26)27)13-16-7-8-20(19(25)12-16)29-9-5-3-4-6-15-10-17(23)14-18(24)11-15/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,26,27)/b5-3+/t21-/m0/s1
InChIKeyVFQQVRPSWXWLDE-GUWAZMKPSA-N
MW728.10 g/mol
LogP5.52
Rot. Bonds8

About (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 87841232) has the molecular formula C22H19I3O4 and a molecular weight of 728.10 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
PubChem CID87841232
Molecular FormulaC22H19I3O4
Molecular Weight728.10 g/mol
Exact Mass727.84
IUPAC Name(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C22H19I3O4/c1-2-28-21(22(26)27)13-16-7-8-20(19(25)12-16)29-9-5-3-4-6-15-10-17(23)14-18(24)11-15/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,26,27)/b5-3+/t21-/m0/s1
InChIKeyVFQQVRPSWXWLDE-GUWAZMKPSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.10
LogP ≤ 55.52
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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Related Compounds

(2S)-3-[4-[(Z)-5-(3,5-dibromophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841026
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841468
3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173170796
(2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 20590905
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841141
(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841113
(2S)-3-[4-[5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid
CID 90740759
(2S)-3-[4-[(Z)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid
CID 87841022
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582
3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 18522371
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 87841232) is (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The InChIKey is VFQQVRPSWXWLDE-GUWAZMKPSA-N. The full InChI is InChI=1S/C22H19I3O4/c1-2-28-21(22(26)27)13-16-7-8-20(19(25)12-16)29-9-5-3-4-6-15-10-17(23)14-18(24)11-15/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,26,27)/b5-3+/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 728.10 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).