3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one

C28H26N2O4 — CID 54780836

IUPAC3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
SMILESCC1(c2ccccc2OCCOc2ccccc2)Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C28H26N2O4/c1-28(24-14-6-8-16-26(24)34-19-18-33-21-10-3-2-4-11-21)29-25-15-7-5-13-23(25)27(31)30(28)20-22-12-9-17-32-22/h2-17,29H,18-20H2,1H3
InChIKeyZNBXGFRPDBBXAL-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.68
Rot. Bonds8

About 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one

3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54780836) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54780836
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
SMILESCC1(c2ccccc2OCCOc2ccccc2)Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C28H26N2O4/c1-28(24-14-6-8-16-26(24)34-19-18-33-21-10-3-2-4-11-21)29-25-15-7-5-13-23(25)27(31)30(28)20-22-12-9-17-32-22/h2-17,29H,18-20H2,1H3
InChIKeyZNBXGFRPDBBXAL-UHFFFAOYSA-N
XLogP5.68
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.68
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-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one (CID 54780836) is 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one is CC1(c2ccccc2OCCOc2ccccc2)Nc2ccccc2C(=O)N1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is ZNBXGFRPDBBXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-28(24-14-6-8-16-26(24)34-19-18-33-21-10-3-2-4-11-21)29-25-15-7-5-13-23(25)27(31)30(28)20-22-12-9-17-32-22/h2-17,29H,18-20H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one?
3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 454.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54780836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).