iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate

C20H17FIN3O6 — CID 144685393

IUPACiodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate
SMILESCOc1ccc(F)cc1-c1ccc(CC(CC(=O)OI)NC(=O)c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C20H17FIN3O6/c1-29-16-7-6-13(21)9-15(16)12-4-2-11(3-5-12)8-14(10-17(26)31-22)23-18(27)19-24-25-20(28)30-19/h2-7,9,14H,8,10H2,1H3,(H,23,27)(H,25,28)
InChIKeyUFUIMCXKVYYETH-UHFFFAOYSA-N
MW541.27 g/mol
LogP2.80
Rot. Bonds8

About iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate

iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate (PubChem CID 144685393) has the molecular formula C20H17FIN3O6 and a molecular weight of 541.27 g/mol. Its IUPAC name is iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameiodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate
PubChem CID144685393
Molecular FormulaC20H17FIN3O6
Molecular Weight541.27 g/mol
Exact Mass541.01
IUPAC Nameiodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate
SMILESCOc1ccc(F)cc1-c1ccc(CC(CC(=O)OI)NC(=O)c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C20H17FIN3O6/c1-29-16-7-6-13(21)9-15(16)12-4-2-11(3-5-12)8-14(10-17(26)31-22)23-18(27)19-24-25-20(28)30-19/h2-7,9,14H,8,10H2,1H3,(H,23,27)(H,25,28)
InChIKeyUFUIMCXKVYYETH-UHFFFAOYSA-N
XLogP2.80
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate?
The IUPAC name of iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate (CID 144685393) is iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate.
What is the SMILES notation for iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate?
The canonical SMILES for iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate is COc1ccc(F)cc1-c1ccc(CC(CC(=O)OI)NC(=O)c2n[nH]c(=O)o2)cc1.
What is the InChIKey of iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate?
The InChIKey is UFUIMCXKVYYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIN3O6/c1-29-16-7-6-13(21)9-15(16)12-4-2-11(3-5-12)8-14(10-17(26)31-22)23-18(27)19-24-25-20(28)30-19/h2-7,9,14H,8,10H2,1H3,(H,23,27)(H,25,28).
What are the key properties of iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate?
iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate has a molecular weight of 541.27 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[4-(5-fluoro-2-methoxyphenyl)phenyl]-3-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 144685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).