3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

C22H22O4 — CID 142733029

IUPAC3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC1(C)OC(c2cccc(-c3cc4ccccc4c(=O)o3)c2)OC1(C)C
InChIInChI=1S/C22H22O4/c1-21(2)22(3,4)26-20(25-21)16-10-7-9-15(12-16)18-13-14-8-5-6-11-17(14)19(23)24-18/h5-13,20H,1-4H3
InChIKeyNWFFKMGEQSSFNT-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.06
Rot. Bonds2

About 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (PubChem CID 142733029) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.

Molecular Properties

Compound Name3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
PubChem CID142733029
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC1(C)OC(c2cccc(-c3cc4ccccc4c(=O)o3)c2)OC1(C)C
InChIInChI=1S/C22H22O4/c1-21(2)22(3,4)26-20(25-21)16-10-7-9-15(12-16)18-13-14-8-5-6-11-17(14)19(23)24-18/h5-13,20H,1-4H3
InChIKeyNWFFKMGEQSSFNT-UHFFFAOYSA-N
XLogP5.06
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The IUPAC name of 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (CID 142733029) is 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.
What is the SMILES notation for 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The canonical SMILES for 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is CC1(C)OC(c2cccc(-c3cc4ccccc4c(=O)o3)c2)OC1(C)C.
What is the InChIKey of 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The InChIKey is NWFFKMGEQSSFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-21(2)22(3,4)26-20(25-21)16-10-7-9-15(12-16)18-13-14-8-5-6-11-17(14)19(23)24-18/h5-13,20H,1-4H3.
What are the key properties of 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one has a molecular weight of 350.41 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is sourced from PubChem (CID 142733029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).