2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one

C25H34N2O3 — CID 54778829

IUPAC2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
SMILESCCCCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCOC
InChIInChI=1S/C25H34N2O3/c1-4-5-6-7-12-18-30-23-16-11-9-14-21(23)25(2)26-22-15-10-8-13-20(22)24(28)27(25)17-19-29-3/h8-11,13-16,26H,4-7,12,17-19H2,1-3H3
InChIKeyOUYVBPKWYPNTMP-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.42
Rot. Bonds11

About 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one

2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one (PubChem CID 54778829) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
PubChem CID54778829
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
SMILESCCCCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCOC
InChIInChI=1S/C25H34N2O3/c1-4-5-6-7-12-18-30-23-16-11-9-14-21(23)25(2)26-22-15-10-8-13-20(22)24(28)27(25)17-19-29-3/h8-11,13-16,26H,4-7,12,17-19H2,1-3H3
InChIKeyOUYVBPKWYPNTMP-UHFFFAOYSA-N
XLogP5.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778824
2-(2-hexoxyphenyl)-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777791
3-(3-methoxypropyl)-2-methyl-2-(2-propoxyphenyl)-1H-quinazolin-4-one
CID 54778619
3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779290
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
3-ethyl-2-(2-methoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778006
3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
CID 54778667
2-(2-ethoxyphenyl)-2,3-dimethyl-1H-quinazolin-4-one
CID 54778352
2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
CID 54779009
2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
CID 54780843
2,3-dimethyl-2-[2-(3-methylbutoxy)phenyl]-1H-quinazolin-4-one
CID 54778385

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one?
The IUPAC name of 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one (CID 54778829) is 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one is CCCCCCCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCOC.
What is the InChIKey of 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one?
The InChIKey is OUYVBPKWYPNTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-5-6-7-12-18-30-23-16-11-9-14-21(23)25(2)26-22-15-10-8-13-20(22)24(28)27(25)17-19-29-3/h8-11,13-16,26H,4-7,12,17-19H2,1-3H3.
What are the key properties of 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one?
2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one has a molecular weight of 410.56 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 54778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).