8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

C16H11ClO4 — CID 132851246

IUPAC8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESO=C1CC(c2cccc(Cl)c2)c2cc3c(cc2O1)OCO3
InChIInChI=1S/C16H11ClO4/c17-10-3-1-2-9(4-10)11-6-16(18)21-13-7-15-14(5-12(11)13)19-8-20-15/h1-5,7,11H,6,8H2
InChIKeyICYAOXMNTVWOBU-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.51
Rot. Bonds1

About 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 132851246) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID132851246
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESO=C1CC(c2cccc(Cl)c2)c2cc3c(cc2O1)OCO3
InChIInChI=1S/C16H11ClO4/c17-10-3-1-2-9(4-10)11-6-16(18)21-13-7-15-14(5-12(11)13)19-8-20-15/h1-5,7,11H,6,8H2
InChIKeyICYAOXMNTVWOBU-UHFFFAOYSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (CID 132851246) is 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is O=C1CC(c2cccc(Cl)c2)c2cc3c(cc2O1)OCO3.
What is the InChIKey of 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is ICYAOXMNTVWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c17-10-3-1-2-9(4-10)11-6-16(18)21-13-7-15-14(5-12(11)13)19-8-20-15/h1-5,7,11H,6,8H2.
What are the key properties of 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 302.71 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 132851246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).