1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one

C17H15IO3 — CID 115496045

IUPAC1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IO3/c1-12(19)10-13-2-8-16(9-3-13)21-11-17(20)14-4-6-15(18)7-5-14/h2-9H,10-11H2,1H3
InChIKeyKYYBCJVITFFWQY-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one

1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one (PubChem CID 115496045) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
PubChem CID115496045
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C17H15IO3/c1-12(19)10-13-2-8-16(9-3-13)21-11-17(20)14-4-6-15(18)7-5-14/h2-9H,10-11H2,1H3
InChIKeyKYYBCJVITFFWQY-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503
2-(4-iodophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 2953479
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
2-[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]acetamide
CID 38113386
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 60623791
2-[4-(bromomethyl)phenoxy]-1-(4-bromophenyl)ethanone
CID 67899293
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one (CID 115496045) is 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one?
The InChIKey is KYYBCJVITFFWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c1-12(19)10-13-2-8-16(9-3-13)21-11-17(20)14-4-6-15(18)7-5-14/h2-9H,10-11H2,1H3.
What are the key properties of 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one?
1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one has a molecular weight of 394.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one is sourced from PubChem (CID 115496045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).