1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one

C12H13IO3 — CID 103543700

IUPAC1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
SMILESO=C(Cc1ccc(I)cc1)CC1OCCO1
InChIInChI=1S/C12H13IO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyHDCPDSPXPBCOGH-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.17
Rot. Bonds4

About 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one

1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one (PubChem CID 103543700) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
PubChem CID103543700
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
SMILESO=C(Cc1ccc(I)cc1)CC1OCCO1
InChIInChI=1S/C12H13IO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyHDCPDSPXPBCOGH-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one (CID 103543700) is 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one is O=C(Cc1ccc(I)cc1)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one?
The InChIKey is HDCPDSPXPBCOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2.
What are the key properties of 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one?
1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one has a molecular weight of 332.14 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one is sourced from PubChem (CID 103543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).