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

C23H21I3O4 — CID 87841141

IUPAC(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C23H21I3O4/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-/t22-/m0/s1
InChIKeyMENRMNPLRKIAOA-YDBYVANFSA-N
MW742.13 g/mol
LogP5.91
Rot. Bonds8

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

(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 87841141) has the molecular formula C23H21I3O4 and a molecular weight of 742.13 g/mol. Its IUPAC name is (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
PubChem CID87841141
Molecular FormulaC23H21I3O4
Molecular Weight742.13 g/mol
Exact Mass741.86
IUPAC Name(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O
InChIInChI=1S/C23H21I3O4/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-/t22-/m0/s1
InChIKeyMENRMNPLRKIAOA-YDBYVANFSA-N
XLogP5.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.13
LogP ≤ 55.91
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

3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 10279871
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
(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
(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841232
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-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 90887874
(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)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
(2S)-3-[4-[(Z)-5-(3,5-dibromophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841026
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 87841141) is (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2cc(I)cc(I)c2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
The InChIKey is MENRMNPLRKIAOA-YDBYVANFSA-N. The full InChI is InChI=1S/C23H21I3O4/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-/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 742.13 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).