8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one

C25H22N2O4 — CID 12789490

IUPAC8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one
SMILESCC(C)n1c(=O)nc(-c2ccc(OCc3ccccc3)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H22N2O4/c1-16(2)27-21-13-23-22(30-15-31-23)12-20(21)24(26-25(27)28)18-8-10-19(11-9-18)29-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3
InChIKeyKWZWEIDVBWBIIL-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.95
Rot. Bonds5

About 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one

8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one (PubChem CID 12789490) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one.

Molecular Properties

Compound Name8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one
PubChem CID12789490
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one
SMILESCC(C)n1c(=O)nc(-c2ccc(OCc3ccccc3)cc2)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H22N2O4/c1-16(2)27-21-13-23-22(30-15-31-23)12-20(21)24(26-25(27)28)18-8-10-19(11-9-18)29-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3
InChIKeyKWZWEIDVBWBIIL-UHFFFAOYSA-N
XLogP4.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The IUPAC name of 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one (CID 12789490) is 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one.
What is the SMILES notation for 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The canonical SMILES for 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one is CC(C)n1c(=O)nc(-c2ccc(OCc3ccccc3)cc2)c2cc3c(cc21)OCO3.
What is the InChIKey of 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The InChIKey is KWZWEIDVBWBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16(2)27-21-13-23-22(30-15-31-23)12-20(21)24(26-25(27)28)18-8-10-19(11-9-18)29-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one?
8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one has a molecular weight of 414.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylmethoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one is sourced from PubChem (CID 12789490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).