1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one

C14H17IO2 — CID 114974166

IUPAC1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)Cc1ccc(I)cc1
InChIInChI=1S/C14H17IO2/c15-12-5-3-11(4-6-12)10-13(16)7-8-14-2-1-9-17-14/h3-6,14H,1-2,7-10H2
InChIKeyRHJJTWONFDTFPK-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one

1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 114974166) has the molecular formula C14H17IO2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
PubChem CID114974166
Molecular FormulaC14H17IO2
Molecular Weight344.19 g/mol
Exact Mass344.03
IUPAC Name1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)Cc1ccc(I)cc1
InChIInChI=1S/C14H17IO2/c15-12-5-3-11(4-6-12)10-13(16)7-8-14-2-1-9-17-14/h3-6,14H,1-2,7-10H2
InChIKeyRHJJTWONFDTFPK-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.36
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-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
4-(oxolan-2-yl)-1-(1,3-thiazol-5-yl)butan-2-one
CID 115796077
1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
CID 103543700
1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965412
4-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)butan-2-one
CID 115786489
1-(furan-2-yl)-4-(oxan-2-yl)butan-2-one
CID 115795730
1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one (CID 114974166) is 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one is O=C(CCC1CCCO1)Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is RHJJTWONFDTFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO2/c15-12-5-3-11(4-6-12)10-13(16)7-8-14-2-1-9-17-14/h3-6,14H,1-2,7-10H2.
What are the key properties of 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one?
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 344.19 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 114974166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).