2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid

C24H23I2NO6 — CID 23205163

IUPAC2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid
SMILESCCCCc1oc2ccc(NC(=O)CC)cc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C24H23I2NO6/c1-3-5-6-19-22(15-11-14(27-20(28)4-2)7-8-18(15)33-19)23(31)13-9-16(25)24(17(26)10-13)32-12-21(29)30/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGMDNPNZEBFCPLG-UHFFFAOYSA-N
MW675.26 g/mol
LogP6.03
Rot. Bonds10

About 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid

2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 23205163) has the molecular formula C24H23I2NO6 and a molecular weight of 675.26 g/mol. Its IUPAC name is 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid
PubChem CID23205163
Molecular FormulaC24H23I2NO6
Molecular Weight675.26 g/mol
Exact Mass674.96
IUPAC Name2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid
SMILESCCCCc1oc2ccc(NC(=O)CC)cc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C24H23I2NO6/c1-3-5-6-19-22(15-11-14(27-20(28)4-2)7-8-18(15)33-19)23(31)13-9-16(25)24(17(26)10-13)32-12-21(29)30/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGMDNPNZEBFCPLG-UHFFFAOYSA-N
XLogP6.03
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.26
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
CID 70021914
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
N-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 72734946
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid?
The IUPAC name of 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid (CID 23205163) is 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid is CCCCc1oc2ccc(NC(=O)CC)cc2c1C(=O)c1cc(I)c(OCC(=O)O)c(I)c1.
What is the InChIKey of 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid?
The InChIKey is GMDNPNZEBFCPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23I2NO6/c1-3-5-6-19-22(15-11-14(27-20(28)4-2)7-8-18(15)33-19)23(31)13-9-16(25)24(17(26)10-13)32-12-21(29)30/h7-11H,3-6,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid?
2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 675.26 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 23205163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).