3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one

C24H30N2O4 — CID 54778667

IUPAC3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCC1CCCO1
InChIInChI=1S/C24H30N2O4/c1-24(20-11-4-6-13-22(20)30-17-18-9-7-16-29-18)25-21-12-5-3-10-19(21)23(27)26(24)14-8-15-28-2/h3-6,10-13,18,25H,7-9,14-17H2,1-2H3
InChIKeyFQSDIZIXJPEAIU-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.02
Rot. Bonds8

About 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one

3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54778667) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54778667
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCC1CCCO1
InChIInChI=1S/C24H30N2O4/c1-24(20-11-4-6-13-22(20)30-17-18-9-7-16-29-18)25-21-12-5-3-10-19(21)23(27)26(24)14-8-15-28-2/h3-6,10-13,18,25H,7-9,14-17H2,1-2H3
InChIKeyFQSDIZIXJPEAIU-UHFFFAOYSA-N
XLogP4.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one (CID 54778667) is 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one is COCCCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCC1CCCO1.
What is the InChIKey of 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is FQSDIZIXJPEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(20-11-4-6-13-22(20)30-17-18-9-7-16-29-18)25-21-12-5-3-10-19(21)23(27)26(24)14-8-15-28-2/h3-6,10-13,18,25H,7-9,14-17H2,1-2H3.
What are the key properties of 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one?
3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 410.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).