2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one

C21H22N2O6 — CID 137032473

IUPAC2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one
SMILESCOc1cc2c(c3nc(-c4cc(C)c(OCCO)c(C)c4)[nH]c(=O)c13)OCCO2
InChIInChI=1S/C21H22N2O6/c1-11-8-13(9-12(2)18(11)28-5-4-24)20-22-17-16(21(25)23-20)14(26-3)10-15-19(17)29-7-6-27-15/h8-10,24H,4-7H2,1-3H3,(H,22,23,25)
InChIKeyPFWKLPPXELDEQP-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one (PubChem CID 137032473) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one
PubChem CID137032473
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one
SMILESCOc1cc2c(c3nc(-c4cc(C)c(OCCO)c(C)c4)[nH]c(=O)c13)OCCO2
InChIInChI=1S/C21H22N2O6/c1-11-8-13(9-12(2)18(11)28-5-4-24)20-22-17-16(21(25)23-20)14(26-3)10-15-19(17)29-7-6-27-15/h8-10,24H,4-7H2,1-3H3,(H,22,23,25)
InChIKeyPFWKLPPXELDEQP-UHFFFAOYSA-N
XLogP2.36
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one?
The IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one (CID 137032473) is 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one is COc1cc2c(c3nc(-c4cc(C)c(OCCO)c(C)c4)[nH]c(=O)c13)OCCO2.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one?
The InChIKey is PFWKLPPXELDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-11-8-13(9-12(2)18(11)28-5-4-24)20-22-17-16(21(25)23-20)14(26-3)10-15-19(17)29-7-6-27-15/h8-10,24H,4-7H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one?
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one has a molecular weight of 398.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-8,9-dihydro-3H-[1,4]dioxino[2,3-h]quinazolin-4-one is sourced from PubChem (CID 137032473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).