8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one

C18H16Cl2N2O3 — CID 12789472

IUPAC8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one
SMILESCC(C)N1C(=O)NC(c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H16Cl2N2O3/c1-9(2)22-14-7-16-15(24-8-25-16)6-11(14)17(21-18(22)23)10-3-4-12(19)13(20)5-10/h3-7,9,17H,8H2,1-2H3,(H,21,23)
InChIKeyRLLGMFGHJILQRE-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.75
Rot. Bonds2

About 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one

8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one (PubChem CID 12789472) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one.

Molecular Properties

Compound Name8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one
PubChem CID12789472
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one
SMILESCC(C)N1C(=O)NC(c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H16Cl2N2O3/c1-9(2)22-14-7-16-15(24-8-25-16)6-11(14)17(21-18(22)23)10-3-4-12(19)13(20)5-10/h3-7,9,17H,8H2,1-2H3,(H,21,23)
InChIKeyRLLGMFGHJILQRE-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The IUPAC name of 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one (CID 12789472) is 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one.
What is the SMILES notation for 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The canonical SMILES for 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one is CC(C)N1C(=O)NC(c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3.
What is the InChIKey of 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one?
The InChIKey is RLLGMFGHJILQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-9(2)22-14-7-16-15(24-8-25-16)6-11(14)17(21-18(22)23)10-3-4-12(19)13(20)5-10/h3-7,9,17H,8H2,1-2H3,(H,21,23).
What are the key properties of 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one?
8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one has a molecular weight of 379.24 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dichlorophenyl)-5-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinazolin-6-one is sourced from PubChem (CID 12789472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).