1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone

C21H19IO2 — CID 132528779

IUPAC1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone
SMILESCC(=O)c1cc(C(c2ccc(C)cc2)c2ccc(I)cc2)oc1C
InChIInChI=1S/C21H19IO2/c1-13-4-6-16(7-5-13)21(17-8-10-18(22)11-9-17)20-12-19(14(2)23)15(3)24-20/h4-12,21H,1-3H3
InChIKeyWSAWWXVKQAXFDW-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.88
Rot. Bonds4

About 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone

1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone (PubChem CID 132528779) has the molecular formula C21H19IO2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone
PubChem CID132528779
Molecular FormulaC21H19IO2
Molecular Weight430.29 g/mol
Exact Mass430.04
IUPAC Name1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone
SMILESCC(=O)c1cc(C(c2ccc(C)cc2)c2ccc(I)cc2)oc1C
InChIInChI=1S/C21H19IO2/c1-13-4-6-16(7-5-13)21(17-8-10-18(22)11-9-17)20-12-19(14(2)23)15(3)24-20/h4-12,21H,1-3H3
InChIKeyWSAWWXVKQAXFDW-UHFFFAOYSA-N
XLogP5.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.88
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

1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
CID 12920809
1-[5-[(4-fluorophenyl)sulfanyl-phenylmethyl]-2-methylfuran-3-yl]ethanone
CID 146270261
S-[bis(4-methylphenyl)methyl] ethanethioate
CID 12656516
1-(4-iodophenyl)-2-(4-methylphenyl)ethanol
CID 63017730
5-acetyl-3-amino-6-methylpyran-2-one
CID 86259658
1-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethanone
CID 23074393
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
acetaldehyde;1-iodo-4-methylbenzene
CID 142221579
1-[2-methyl-5-(1-triethylsilylhexyl)furan-3-yl]ethanone
CID 122377679
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
CID 2794742
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
N-(4-iodophenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 1340506

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone (CID 132528779) is 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone is CC(=O)c1cc(C(c2ccc(C)cc2)c2ccc(I)cc2)oc1C.
What is the InChIKey of 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone?
The InChIKey is WSAWWXVKQAXFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO2/c1-13-4-6-16(7-5-13)21(17-8-10-18(22)11-9-17)20-12-19(14(2)23)15(3)24-20/h4-12,21H,1-3H3.
What are the key properties of 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone?
1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone has a molecular weight of 430.29 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-iodophenyl)-(4-methylphenyl)methyl]-2-methylfuran-3-yl]ethanone is sourced from PubChem (CID 132528779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).