(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone

C22H21ClI2O4 — CID 54236675

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(O)CCl)c(I)c1
InChIInChI=1S/C22H21ClI2O4/c1-2-3-7-19-20(15-6-4-5-8-18(15)29-19)21(27)13-9-16(24)22(17(25)10-13)28-12-14(26)11-23/h4-6,8-10,14,26H,2-3,7,11-12H2,1H3
InChIKeyQNBFUUIVKKDVTL-UHFFFAOYSA-N
MW638.67 g/mol
LogP6.19
Rot. Bonds9

About (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone (PubChem CID 54236675) has the molecular formula C22H21ClI2O4 and a molecular weight of 638.67 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
PubChem CID54236675
Molecular FormulaC22H21ClI2O4
Molecular Weight638.67 g/mol
Exact Mass637.92
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(O)CCl)c(I)c1
InChIInChI=1S/C22H21ClI2O4/c1-2-3-7-19-20(15-6-4-5-8-18(15)29-19)21(27)13-9-16(24)22(17(25)10-13)28-12-14(26)11-23/h4-6,8-10,14,26H,2-3,7,11-12H2,1H3
InChIKeyQNBFUUIVKKDVTL-UHFFFAOYSA-N
XLogP6.19
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid
CID 23205163
2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
CID 70021914
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
CID 123504444
[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
CID 11599975

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone (CID 54236675) is (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC(O)CCl)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone?
The InChIKey is QNBFUUIVKKDVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClI2O4/c1-2-3-7-19-20(15-6-4-5-8-18(15)29-19)21(27)13-9-16(24)22(17(25)10-13)28-12-14(26)11-23/h4-6,8-10,14,26H,2-3,7,11-12H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone has a molecular weight of 638.67 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone is sourced from PubChem (CID 54236675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).