(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

C17H12ClIO2 — CID 103219720

IUPAC(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H12ClIO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-13(19)12(18)9-10/h3-9H,2H2,1H3
InChIKeyOQXNCUSANGIHLH-UHFFFAOYSA-N
MW410.64 g/mol
LogP5.48
Rot. Bonds3

About (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone

(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (PubChem CID 103219720) has the molecular formula C17H12ClIO2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
PubChem CID103219720
Molecular FormulaC17H12ClIO2
Molecular Weight410.64 g/mol
Exact Mass409.96
IUPAC Name(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H12ClIO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-13(19)12(18)9-10/h3-9H,2H2,1H3
InChIKeyOQXNCUSANGIHLH-UHFFFAOYSA-N
XLogP5.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-fluorophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
CID 63498188
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
1-(2-ethyl-1-benzofuran-3-yl)-2-(4-hydroxy-3,5-diiodophenyl)ethanone
CID 10602323
methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
CID 139697202
2-ethyl-1-(2-ethyl-1-benzofuran-3-yl)butan-1-one
CID 63497652
1-(2-ethyl-1-benzofuran-3-yl)-3-methylbutan-1-one
CID 62957846
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
[2,6-dibromo-4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]carbonylphenyl] 3,5-dibromo-4-hydroxybenzoate
CID 169438137
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,5-dimethylphenoxy]acetic acid
CID 14370134
(6-chloro-2-ethyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 177260397
1-(2-ethyl-1-benzofuran-3-yl)-2-methylpentan-1-one
CID 63496415

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone (CID 103219720) is (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is CCc1oc2ccccc2c1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
The InChIKey is OQXNCUSANGIHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIO2/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-13(19)12(18)9-10/h3-9H,2H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone?
(3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone has a molecular weight of 410.64 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(2-ethyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 103219720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).